GENERAL INFO

Title: Phenothrin_RS_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452839
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H26O3
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: -1118.10482976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9875 -1.7204 -0.6378 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0543 -148.6190 -153.0809 10.8820 4.4487 -3.4403

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482976 Eh
Zero-point correction 0.434553 Eh
Thermal correction to Energy 0.459884 Eh
Thermal correction to Enthalpy 0.460828 Eh
Thermal correction to Gibbs Free Energy 0.377982 Eh
Sum of electronic and zero-point Energies -1117.670277 Eh
Sum of electronic and thermal Energies -1117.644946 Eh
Sum of electronic and thermal Enthalpies -1117.644002 Eh
Sum of electronic and thermal Free Energies -1117.726848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9875 -1.7204 -0.6378 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0543 -148.6190 -153.0809 10.8820 4.4487 -3.4403

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482976 Eh

Energy Value Units
HF -1118.1048298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9875 -1.7204 -0.6378 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0543 -148.6190 -153.0809 10.8820 4.4487 -3.4403

JOB |

Energies

Energy Value Units
SCF Done: -1118.10482976 Eh

Energy Value Units
HF -1118.1048298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9875 -1.7204 -0.6378 2.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0543 -148.6190 -153.0809 10.8820 4.4487 -3.4403

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1118.18281166 Eh

Energy Value Units
HF -1118.1828117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0542 -1.7322 -0.6161 2.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4054 -149.0151 -152.8461 10.8151 4.4242 -3.3337

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