GENERAL INFO

Title: 000025943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17250
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: -497.536496698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6983 2.4639 0.0007 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7283 -55.2006 -68.0165 1.9917 0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -497.536493476 Eh
Zero-point correction 0.146189 Eh
Thermal correction to Energy 0.155006 Eh
Thermal correction to Enthalpy 0.155950 Eh
Thermal correction to Gibbs Free Energy 0.112361 Eh
Sum of electronic and zero-point Energies -497.390305 Eh
Sum of electronic and thermal Energies -497.381487 Eh
Sum of electronic and thermal Enthalpies -497.380543 Eh
Sum of electronic and thermal Free Energies -497.424133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7965 -2.4339 0.0007 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6915 -55.5509 -68.0165 1.8248 -0.0012 0.0001

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