GENERAL INFO

Title: 000175549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -726.123155049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2682 -3.8140 0.3126 7.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0326 -84.6531 -94.6085 -11.1616 -1.4799 0.5181

JOB |

Energies

Energy Value Units
SCF Done: -726.123161088 Eh
Zero-point correction 0.195142 Eh
Thermal correction to Energy 0.208279 Eh
Thermal correction to Enthalpy 0.209223 Eh
Thermal correction to Gibbs Free Energy 0.155165 Eh
Sum of electronic and zero-point Energies -725.928019 Eh
Sum of electronic and thermal Energies -725.914883 Eh
Sum of electronic and thermal Enthalpies -725.913938 Eh
Sum of electronic and thermal Free Energies -725.967996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2449 -3.8449 0.3888 7.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2944 -84.3406 -94.5303 -10.9239 -1.6269 0.7916

Report data Creative Commons License
This HTML file Creative Commons License