GENERAL INFO

Title: 000100072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.929797114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0213 -1.5010 -1.6366 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4433 -122.4547 -128.8518 4.3101 -8.8112 -10.6141

JOB |

Energies

Energy Value Units
SCF Done: -992.929823479 Eh
Zero-point correction 0.264411 Eh
Thermal correction to Energy 0.283117 Eh
Thermal correction to Enthalpy 0.284061 Eh
Thermal correction to Gibbs Free Energy 0.216016 Eh
Sum of electronic and zero-point Energies -992.665412 Eh
Sum of electronic and thermal Energies -992.646707 Eh
Sum of electronic and thermal Enthalpies -992.645763 Eh
Sum of electronic and thermal Free Energies -992.713808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0116 -1.8282 1.2762 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6151 -132.8126 -119.2109 -7.6045 -5.3026 8.1950

Report data Creative Commons License
This HTML file Creative Commons License