GENERAL INFO

Title: 000152671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98605
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: -497.548914227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3380 -1.6979 1.0030 2.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6396 -72.2540 -66.2091 10.6696 5.9491 -3.7747

JOB |

Energies

Energy Value Units
SCF Done: -497.548913904 Eh
Zero-point correction 0.143854 Eh
Thermal correction to Energy 0.153853 Eh
Thermal correction to Enthalpy 0.154797 Eh
Thermal correction to Gibbs Free Energy 0.107958 Eh
Sum of electronic and zero-point Energies -497.405060 Eh
Sum of electronic and thermal Energies -497.395061 Eh
Sum of electronic and thermal Enthalpies -497.394117 Eh
Sum of electronic and thermal Free Energies -497.440956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0426 -1.5963 1.4298 2.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9950 -70.7285 -65.8803 13.0783 3.4777 -2.3337

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