GENERAL INFO

Title: /geo_opt 3b_core_s0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311890
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C13H10O
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -576.462558683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5661 -1.5129 -0.0008 1.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8579 -70.8068 -87.7620 -7.1845 -0.0035 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -576.462558683 Eh
Zero-point correction 0.191730 Eh
Thermal correction to Energy 0.202433 Eh
Thermal correction to Enthalpy 0.203377 Eh
Thermal correction to Gibbs Free Energy 0.155150 Eh
Sum of electronic and zero-point Energies -576.270828 Eh
Sum of electronic and thermal Energies -576.260126 Eh
Sum of electronic and thermal Enthalpies -576.259182 Eh
Sum of electronic and thermal Free Energies -576.307408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5661 -1.5129 -0.0008 1.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8579 -70.8068 -87.7620 -7.1845 -0.0035 -0.0009

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