GENERAL INFO

Title: 000269494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
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: -499.935630472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6554 -0.1553 -1.1154 1.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5135 -64.2819 -68.8389 2.6742 -3.6662 -1.2671

JOB |

Energies

Energy Value Units
SCF Done: -499.935564218 Eh
Zero-point correction 0.190943 Eh
Thermal correction to Energy 0.200769 Eh
Thermal correction to Enthalpy 0.201713 Eh
Thermal correction to Gibbs Free Energy 0.155483 Eh
Sum of electronic and zero-point Energies -499.744621 Eh
Sum of electronic and thermal Energies -499.734796 Eh
Sum of electronic and thermal Enthalpies -499.733851 Eh
Sum of electronic and thermal Free Energies -499.780082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6587 -0.0743 -1.1215 1.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0124 -64.4543 -69.0226 2.9298 3.1919 0.3776

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