GENERAL INFO

Title: 000011397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -535.628306546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2218 0.0002 3.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0840 -67.4566 -75.0860 0.0001 -0.0005 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -535.628306545 Eh
Zero-point correction 0.151633 Eh
Thermal correction to Energy 0.161174 Eh
Thermal correction to Enthalpy 0.162119 Eh
Thermal correction to Gibbs Free Energy 0.117297 Eh
Sum of electronic and zero-point Energies -535.476674 Eh
Sum of electronic and thermal Energies -535.467132 Eh
Sum of electronic and thermal Enthalpies -535.466188 Eh
Sum of electronic and thermal Free Energies -535.511010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.2218 -0.0002 3.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0840 -67.3337 -75.0860 0.0001 -0.0005 0.0008

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