GENERAL INFO

Title: 000170562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -915.501601437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5691 -106.1969 -118.5246 -5.4940 -0.0002 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -915.501597247 Eh
Zero-point correction 0.218510 Eh
Thermal correction to Energy 0.234029 Eh
Thermal correction to Enthalpy 0.234973 Eh
Thermal correction to Gibbs Free Energy 0.174935 Eh
Sum of electronic and zero-point Energies -915.283087 Eh
Sum of electronic and thermal Energies -915.267568 Eh
Sum of electronic and thermal Enthalpies -915.266624 Eh
Sum of electronic and thermal Free Energies -915.326662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1217 -105.6460 -118.5243 6.1597 0.0004 -0.0035

Report data Creative Commons License
This HTML file Creative Commons License