GENERAL INFO

Title: 000084630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -610.716339655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7932 2.0245 -0.0516 6.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0533 -69.5902 -77.1052 -15.4623 0.0473 0.3789

JOB |

Energies

Energy Value Units
SCF Done: -610.716335641 Eh
Zero-point correction 0.154335 Eh
Thermal correction to Energy 0.165536 Eh
Thermal correction to Enthalpy 0.166480 Eh
Thermal correction to Gibbs Free Energy 0.115691 Eh
Sum of electronic and zero-point Energies -610.562000 Eh
Sum of electronic and thermal Energies -610.550800 Eh
Sum of electronic and thermal Enthalpies -610.549855 Eh
Sum of electronic and thermal Free Energies -610.600645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7483 2.1495 0.0020 6.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5140 -70.1286 -77.1105 15.8445 -0.0517 -0.0137

Report data Creative Commons License
This HTML file Creative Commons License