GENERAL INFO

Title: 000259560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -461.682116297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3802 3.8480 -0.1839 4.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9941 -69.4130 -66.0419 7.1634 -1.0943 -0.9784

JOB |

Energies

Energy Value Units
SCF Done: -461.682121634 Eh
Zero-point correction 0.170161 Eh
Thermal correction to Energy 0.179377 Eh
Thermal correction to Enthalpy 0.180321 Eh
Thermal correction to Gibbs Free Energy 0.135331 Eh
Sum of electronic and zero-point Energies -461.511960 Eh
Sum of electronic and thermal Energies -461.502745 Eh
Sum of electronic and thermal Enthalpies -461.501801 Eh
Sum of electronic and thermal Free Energies -461.546791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0260 -3.9470 -0.3397 4.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6295 -70.9251 -65.9969 5.7132 1.3218 0.6648

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