GENERAL INFO

Title: 000000107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2
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: -498.776715048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5010 0.0846 -1.4038 1.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3984 -58.6493 -72.3709 0.3101 -3.8480 0.6562

JOB |

Energies

Energy Value Units
SCF Done: -498.776715779 Eh
Zero-point correction 0.167960 Eh
Thermal correction to Energy 0.178253 Eh
Thermal correction to Enthalpy 0.179197 Eh
Thermal correction to Gibbs Free Energy 0.129308 Eh
Sum of electronic and zero-point Energies -498.608756 Eh
Sum of electronic and thermal Energies -498.598463 Eh
Sum of electronic and thermal Enthalpies -498.597519 Eh
Sum of electronic and thermal Free Energies -498.647408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4992 -0.0837 -1.4045 1.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2419 -58.6494 -72.4324 0.2926 3.6343 -0.6519

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