GENERAL INFO

Title: 000012121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6634
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: -498.779506950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3876 1.0416 0.0786 1.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7318 -66.1012 -63.3215 3.3760 -0.3100 -0.0328

JOB |

Energies

Energy Value Units
SCF Done: -498.779511881 Eh
Zero-point correction 0.167017 Eh
Thermal correction to Energy 0.176876 Eh
Thermal correction to Enthalpy 0.177820 Eh
Thermal correction to Gibbs Free Energy 0.129743 Eh
Sum of electronic and zero-point Energies -498.612495 Eh
Sum of electronic and thermal Energies -498.602636 Eh
Sum of electronic and thermal Enthalpies -498.601692 Eh
Sum of electronic and thermal Free Energies -498.649769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4389 1.0135 -0.1462 1.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0023 -65.5003 -63.3158 -3.6778 0.1597 0.0221

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