GENERAL INFO

Title: 000226549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O4
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: -916.676321060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0241 -4.2576 -1.6764 5.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1227 -114.6034 -117.3664 -13.0649 -5.8534 -7.1461

JOB |

Energies

Energy Value Units
SCF Done: -916.676314351 Eh
Zero-point correction 0.240403 Eh
Thermal correction to Energy 0.256567 Eh
Thermal correction to Enthalpy 0.257511 Eh
Thermal correction to Gibbs Free Energy 0.194915 Eh
Sum of electronic and zero-point Energies -916.435912 Eh
Sum of electronic and thermal Energies -916.419747 Eh
Sum of electronic and thermal Enthalpies -916.418803 Eh
Sum of electronic and thermal Free Energies -916.481400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1553 4.2466 1.5342 5.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0987 -114.6681 -116.7724 13.9578 6.1623 -6.8248

Report data Creative Commons License
This HTML file Creative Commons License