GENERAL INFO

Title: 000077861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 4
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: -685.905455761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7087 0.0004 0.0000 0.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7319 -88.8742 -85.8901 0.0007 0.0003 4.3815

JOB |

Energies

Energy Value Units
SCF Done: -685.905450533 Eh
Zero-point correction 0.160956 Eh
Thermal correction to Energy 0.172072 Eh
Thermal correction to Enthalpy 0.173016 Eh
Thermal correction to Gibbs Free Energy 0.123812 Eh
Sum of electronic and zero-point Energies -685.744495 Eh
Sum of electronic and thermal Energies -685.733379 Eh
Sum of electronic and thermal Enthalpies -685.732434 Eh
Sum of electronic and thermal Free Energies -685.781639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7086 -0.0003 0.0000 0.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5848 -89.1506 -85.6136 -0.0003 -0.0001 4.2776

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