GENERAL INFO

Title: 000073197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -840.508838505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7766 1.1474 0.3472 1.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2740 -106.5442 -100.5392 -0.0363 5.4090 6.0960

JOB |

Energies

Energy Value Units
SCF Done: -840.508823316 Eh
Zero-point correction 0.224673 Eh
Thermal correction to Energy 0.241138 Eh
Thermal correction to Enthalpy 0.242082 Eh
Thermal correction to Gibbs Free Energy 0.179874 Eh
Sum of electronic and zero-point Energies -840.284151 Eh
Sum of electronic and thermal Energies -840.267685 Eh
Sum of electronic and thermal Enthalpies -840.266741 Eh
Sum of electronic and thermal Free Energies -840.328950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7765 -0.8607 0.8348 1.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0133 -96.8721 -110.4353 -4.5622 -2.3582 -0.6005

Report data Creative Commons License
This HTML file Creative Commons License