GENERAL INFO

Title: 000117278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -917.844132061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0036 0.7037 1.4905 3.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6166 -99.4080 -114.3421 1.3795 -1.7456 -6.4120

JOB |

Energies

Energy Value Units
SCF Done: -917.844094719 Eh
Zero-point correction 0.260338 Eh
Thermal correction to Energy 0.277509 Eh
Thermal correction to Enthalpy 0.278454 Eh
Thermal correction to Gibbs Free Energy 0.211209 Eh
Sum of electronic and zero-point Energies -917.583756 Eh
Sum of electronic and thermal Energies -917.566585 Eh
Sum of electronic and thermal Enthalpies -917.565641 Eh
Sum of electronic and thermal Free Energies -917.632886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9777 1.0429 -1.3346 3.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3772 -99.1664 -115.7317 -4.1221 -2.1739 4.2376

Report data Creative Commons License
This HTML file Creative Commons License