GENERAL INFO

Title: 000188036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 4
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: -839.349349788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8564 2.5399 0.7567 4.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8699 -111.3145 -103.4863 -11.4510 1.3371 0.9240

JOB |

Energies

Energy Value Units
SCF Done: -839.349354648 Eh
Zero-point correction 0.205445 Eh
Thermal correction to Energy 0.219465 Eh
Thermal correction to Enthalpy 0.220409 Eh
Thermal correction to Gibbs Free Energy 0.164774 Eh
Sum of electronic and zero-point Energies -839.143910 Eh
Sum of electronic and thermal Energies -839.129890 Eh
Sum of electronic and thermal Enthalpies -839.128946 Eh
Sum of electronic and thermal Free Energies -839.184581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8195 2.5851 -0.7898 4.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8237 -111.5145 -103.4924 11.0151 1.1859 -0.8123

Report data Creative Commons License
This HTML file Creative Commons License