GENERAL INFO

Title: 000182005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 3
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: -686.852322085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5628 0.1165 0.0002 1.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3272 -80.9108 -91.4581 3.2341 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -686.852309820 Eh
Zero-point correction 0.167209 Eh
Thermal correction to Energy 0.178530 Eh
Thermal correction to Enthalpy 0.179474 Eh
Thermal correction to Gibbs Free Energy 0.129928 Eh
Sum of electronic and zero-point Energies -686.685101 Eh
Sum of electronic and thermal Energies -686.673780 Eh
Sum of electronic and thermal Enthalpies -686.672836 Eh
Sum of electronic and thermal Free Energies -686.722382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5610 -0.1379 0.0002 1.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3625 -80.9878 -91.4580 2.8991 0.0000 -0.0001

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