GENERAL INFO

Title: 000297185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189154
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: -499.920694136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1256 -1.5860 0.7507 1.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9046 -67.8046 -64.0543 -3.2801 2.9681 1.3005

JOB |

Energies

Energy Value Units
SCF Done: -499.920674745 Eh
Zero-point correction 0.189036 Eh
Thermal correction to Energy 0.198838 Eh
Thermal correction to Enthalpy 0.199782 Eh
Thermal correction to Gibbs Free Energy 0.152828 Eh
Sum of electronic and zero-point Energies -499.731638 Eh
Sum of electronic and thermal Energies -499.721837 Eh
Sum of electronic and thermal Enthalpies -499.720893 Eh
Sum of electronic and thermal Free Energies -499.767847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1159 -1.6246 0.6652 1.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8445 -67.9838 -63.9268 -3.2598 2.7245 1.1074

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