GENERAL INFO

Title: 000097794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -916.673128315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4945 -109.7541 -120.7694 24.4820 -0.0060 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -916.673126976 Eh
Zero-point correction 0.238489 Eh
Thermal correction to Energy 0.255816 Eh
Thermal correction to Enthalpy 0.256760 Eh
Thermal correction to Gibbs Free Energy 0.190643 Eh
Sum of electronic and zero-point Energies -916.434638 Eh
Sum of electronic and thermal Energies -916.417311 Eh
Sum of electronic and thermal Enthalpies -916.416367 Eh
Sum of electronic and thermal Free Energies -916.482484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3300 -109.9188 -120.7694 -24.5242 0.0060 0.0023

Report data Creative Commons License
This HTML file Creative Commons License