GENERAL INFO

Title: 000023407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1
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: -424.804196495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0410 0.3657 -1.5231 1.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0955 -55.6867 -65.3272 0.7548 -5.3530 -0.5371

JOB |

Energies

Energy Value Units
SCF Done: -424.804194799 Eh
Zero-point correction 0.184150 Eh
Thermal correction to Energy 0.193896 Eh
Thermal correction to Enthalpy 0.194840 Eh
Thermal correction to Gibbs Free Energy 0.149610 Eh
Sum of electronic and zero-point Energies -424.620045 Eh
Sum of electronic and thermal Energies -424.610299 Eh
Sum of electronic and thermal Enthalpies -424.609355 Eh
Sum of electronic and thermal Free Energies -424.654585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0484 0.3683 -1.5222 1.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0426 -55.7073 -65.3635 0.7922 -5.2043 -0.4819

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