GENERAL INFO

Title: 000202937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -497.542439054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2066 1.6009 -0.1880 2.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6254 -65.6526 -68.3798 -2.3754 0.0904 -0.1262

JOB |

Energies

Energy Value Units
SCF Done: -497.542462282 Eh
Zero-point correction 0.144916 Eh
Thermal correction to Energy 0.154709 Eh
Thermal correction to Enthalpy 0.155654 Eh
Thermal correction to Gibbs Free Energy 0.108656 Eh
Sum of electronic and zero-point Energies -497.397547 Eh
Sum of electronic and thermal Energies -497.387753 Eh
Sum of electronic and thermal Enthalpies -497.386809 Eh
Sum of electronic and thermal Free Energies -497.433806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2103 -1.6089 -0.0079 2.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9291 -65.6572 -68.3750 2.6421 -0.1248 0.0787

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