GENERAL INFO

Title: 000006271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3773
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: -498.762788820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0667 4.3432 0.0093 4.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4650 -60.1759 -67.3460 0.2759 0.0094 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -498.762788142 Eh
Zero-point correction 0.166707 Eh
Thermal correction to Energy 0.177290 Eh
Thermal correction to Enthalpy 0.178235 Eh
Thermal correction to Gibbs Free Energy 0.130154 Eh
Sum of electronic and zero-point Energies -498.596081 Eh
Sum of electronic and thermal Energies -498.585498 Eh
Sum of electronic and thermal Enthalpies -498.584554 Eh
Sum of electronic and thermal Free Energies -498.632634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0577 -4.3475 0.0012 4.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1505 -60.5448 -67.3460 -0.5150 -0.0075 0.0099

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