GENERAL INFO

Title: 000274360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169945
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: -424.712034896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9578 -0.1581 1.4854 2.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1053 -57.3474 -58.3579 0.9569 4.1013 -0.4161

JOB |

Energies

Energy Value Units
SCF Done: -424.712009778 Eh
Zero-point correction 0.186467 Eh
Thermal correction to Energy 0.194689 Eh
Thermal correction to Enthalpy 0.195633 Eh
Thermal correction to Gibbs Free Energy 0.153041 Eh
Sum of electronic and zero-point Energies -424.525543 Eh
Sum of electronic and thermal Energies -424.517321 Eh
Sum of electronic and thermal Enthalpies -424.516376 Eh
Sum of electronic and thermal Free Energies -424.558969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8979 0.5102 1.4832 2.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7750 -58.7889 -58.4247 2.9687 3.7868 -1.9131

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