GENERAL INFO

Title: Resmethrin_RS_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452901
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H26O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1079.97553054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.0435 -0.8369 0.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5334 -143.2826 -148.6993 3.6623 -0.5959 1.2053

JOB |

Energies

Energy Value Units
SCF Done: -1079.97553054 Eh
Zero-point correction 0.428927 Eh
Thermal correction to Energy 0.453701 Eh
Thermal correction to Enthalpy 0.454645 Eh
Thermal correction to Gibbs Free Energy 0.372867 Eh
Sum of electronic and zero-point Energies -1079.546603 Eh
Sum of electronic and thermal Energies -1079.521830 Eh
Sum of electronic and thermal Enthalpies -1079.520886 Eh
Sum of electronic and thermal Free Energies -1079.602663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.0435 -0.8369 0.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5334 -143.2826 -148.6993 3.6623 -0.5959 1.2053

JOB |

Energies

Energy Value Units
SCF Done: -1079.97553054 Eh

Energy Value Units
HF -1079.9755305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.0435 -0.8369 0.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5334 -143.2826 -148.6993 3.6623 -0.5959 1.2053

JOB |

Energies

Energy Value Units
SCF Done: -1079.97553054 Eh

Energy Value Units
HF -1079.9755305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.0435 -0.8369 0.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5334 -143.2826 -148.6993 3.6623 -0.5959 1.2053

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1080.05042238 Eh

Energy Value Units
HF -1080.0504224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 -0.0083 -0.8777 0.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1564 -143.2349 -148.6073 3.4516 -0.6545 1.0768

Report data Creative Commons License
This HTML file Creative Commons License