GENERAL INFO

Title: Resmethrin_RR_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452887
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: -1079.97855940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5708 0.7657 -1.1711 1.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6875 -144.8887 -150.2600 2.2956 -0.0319 2.1524

JOB |

Energies

Energy Value Units
SCF Done: -1079.97855940 Eh
Zero-point correction 0.429122 Eh
Thermal correction to Energy 0.453738 Eh
Thermal correction to Enthalpy 0.454682 Eh
Thermal correction to Gibbs Free Energy 0.373612 Eh
Sum of electronic and zero-point Energies -1079.549438 Eh
Sum of electronic and thermal Energies -1079.524821 Eh
Sum of electronic and thermal Enthalpies -1079.523877 Eh
Sum of electronic and thermal Free Energies -1079.604947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5708 0.7657 -1.1711 1.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6875 -144.8887 -150.2600 2.2956 -0.0319 2.1524

JOB |

Energies

Energy Value Units
SCF Done: -1079.97855940 Eh

Energy Value Units
HF -1079.9785594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5708 0.7657 -1.1711 1.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6875 -144.8887 -150.2600 2.2956 -0.0319 2.1524

JOB |

Energies

Energy Value Units
SCF Done: -1079.97855940 Eh

Energy Value Units
HF -1079.9785594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5708 0.7657 -1.1711 1.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6875 -144.8887 -150.2600 2.2956 -0.0319 2.1524

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05332604 Eh

Energy Value Units
HF -1080.053326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5819 0.7524 -1.1800 1.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3085 -145.0253 -150.0119 2.3006 -0.2444 2.2473

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