GENERAL INFO

Title: 000090443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -953.719620541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9424 -3.6802 -2.4822 4.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5362 -124.5225 -104.9043 -11.8079 4.2837 3.7693

JOB |

Energies

Energy Value Units
SCF Done: -953.719617637 Eh
Zero-point correction 0.236581 Eh
Thermal correction to Energy 0.253638 Eh
Thermal correction to Enthalpy 0.254582 Eh
Thermal correction to Gibbs Free Energy 0.190750 Eh
Sum of electronic and zero-point Energies -953.483037 Eh
Sum of electronic and thermal Energies -953.465980 Eh
Sum of electronic and thermal Enthalpies -953.465036 Eh
Sum of electronic and thermal Free Energies -953.528868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8433 4.4060 0.8191 4.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6839 -118.0414 -110.9484 9.4909 -8.7890 9.6307

Report data Creative Commons License
This HTML file Creative Commons License