GENERAL INFO

Title: 000076313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -688.079998403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0552 -2.2406 0.1282 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4601 -82.3266 -90.8136 5.3148 -0.8387 -0.7471

JOB |

Energies

Energy Value Units
SCF Done: -688.079957003 Eh
Zero-point correction 0.189853 Eh
Thermal correction to Energy 0.202376 Eh
Thermal correction to Enthalpy 0.203320 Eh
Thermal correction to Gibbs Free Energy 0.149450 Eh
Sum of electronic and zero-point Energies -687.890104 Eh
Sum of electronic and thermal Energies -687.877581 Eh
Sum of electronic and thermal Enthalpies -687.876637 Eh
Sum of electronic and thermal Free Energies -687.930507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1712 2.1858 -0.0016 2.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3101 -82.6269 -90.8788 -4.1371 0.0007 -0.0090

Report data Creative Commons License
This HTML file Creative Commons License