GENERAL INFO

Title: 000068268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -763.217825989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7510 -0.0001 2.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8094 -83.9956 -97.1182 -0.0001 1.5365 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -763.217825785 Eh
Zero-point correction 0.192035 Eh
Thermal correction to Energy 0.206172 Eh
Thermal correction to Enthalpy 0.207116 Eh
Thermal correction to Gibbs Free Energy 0.151481 Eh
Sum of electronic and zero-point Energies -763.025791 Eh
Sum of electronic and thermal Energies -763.011653 Eh
Sum of electronic and thermal Enthalpies -763.010709 Eh
Sum of electronic and thermal Free Energies -763.066345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7510 0.0000 2.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8211 -84.0876 -97.1066 0.0001 1.6042 0.0000

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