GENERAL INFO

Title: 000011305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7324
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: -535.622370522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2692 0.0006 -0.0088 3.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9844 -62.3960 -74.9942 -0.0004 0.0716 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -535.622370568 Eh
Zero-point correction 0.150723 Eh
Thermal correction to Energy 0.160947 Eh
Thermal correction to Enthalpy 0.161891 Eh
Thermal correction to Gibbs Free Energy 0.114526 Eh
Sum of electronic and zero-point Energies -535.471648 Eh
Sum of electronic and thermal Energies -535.461424 Eh
Sum of electronic and thermal Enthalpies -535.460479 Eh
Sum of electronic and thermal Free Energies -535.507845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2692 0.0000 0.0087 3.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8380 -62.3960 -74.9939 0.0000 0.0039 0.0013

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