GENERAL INFO

Title: 000298910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O
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: -424.786190918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7085 0.6605 -0.0023 5.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8009 -54.2515 -61.2478 2.5928 -0.0053 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -424.786193774 Eh
Zero-point correction 0.183762 Eh
Thermal correction to Energy 0.194108 Eh
Thermal correction to Enthalpy 0.195052 Eh
Thermal correction to Gibbs Free Energy 0.148498 Eh
Sum of electronic and zero-point Energies -424.602432 Eh
Sum of electronic and thermal Energies -424.592086 Eh
Sum of electronic and thermal Enthalpies -424.591141 Eh
Sum of electronic and thermal Free Energies -424.637695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7062 -0.6797 -0.0007 5.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0659 -54.2497 -61.2478 -2.6500 -0.0022 -0.0006

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