GENERAL INFO

Title: 000084261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54963
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: -535.632117627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3847 -2.6385 -0.0001 2.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5491 -64.5064 -72.2364 1.1586 0.0008 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -535.632110499 Eh
Zero-point correction 0.151692 Eh
Thermal correction to Energy 0.161155 Eh
Thermal correction to Enthalpy 0.162099 Eh
Thermal correction to Gibbs Free Energy 0.116610 Eh
Sum of electronic and zero-point Energies -535.480419 Eh
Sum of electronic and thermal Energies -535.470955 Eh
Sum of electronic and thermal Enthalpies -535.470011 Eh
Sum of electronic and thermal Free Energies -535.515500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4113 2.6345 -0.0001 2.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5057 -64.5264 -72.2364 1.0153 -0.0008 0.0012

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