GENERAL INFO

Title: 000030349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20862
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: -497.565643471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3086 1.1965 -0.0528 3.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9630 -65.1489 -64.7211 8.3670 -0.3401 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -497.565643104 Eh
Zero-point correction 0.145384 Eh
Thermal correction to Energy 0.154690 Eh
Thermal correction to Enthalpy 0.155634 Eh
Thermal correction to Gibbs Free Energy 0.110106 Eh
Sum of electronic and zero-point Energies -497.420259 Eh
Sum of electronic and thermal Energies -497.410953 Eh
Sum of electronic and thermal Enthalpies -497.410009 Eh
Sum of electronic and thermal Free Energies -497.455537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3112 -1.1902 0.0049 3.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0799 -65.1634 -64.7201 -8.4701 -0.0056 0.0018

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