GENERAL INFO

Title: 000010210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -839.363056804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 0.1110 1.4435 1.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7646 -97.5752 -92.0248 -1.0558 0.0434 0.4108

JOB |

Energies

Energy Value Units
SCF Done: -839.363059425 Eh
Zero-point correction 0.204657 Eh
Thermal correction to Energy 0.219891 Eh
Thermal correction to Enthalpy 0.220836 Eh
Thermal correction to Gibbs Free Energy 0.160230 Eh
Sum of electronic and zero-point Energies -839.158402 Eh
Sum of electronic and thermal Energies -839.143168 Eh
Sum of electronic and thermal Enthalpies -839.142224 Eh
Sum of electronic and thermal Free Energies -839.202830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 1.4478 -0.0084 1.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6597 -91.6854 -97.7071 0.0395 0.6333 -0.0193

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