GENERAL INFO

Title: 000001320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 5
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: -913.328911620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4722 -2.5905 0.0000 2.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7513 -108.2031 -110.5026 7.1771 0.0005 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -913.328914856 Eh
Zero-point correction 0.187605 Eh
Thermal correction to Energy 0.202001 Eh
Thermal correction to Enthalpy 0.202945 Eh
Thermal correction to Gibbs Free Energy 0.146833 Eh
Sum of electronic and zero-point Energies -913.141310 Eh
Sum of electronic and thermal Energies -913.126914 Eh
Sum of electronic and thermal Enthalpies -913.125969 Eh
Sum of electronic and thermal Free Energies -913.182082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4597 -2.5976 0.0000 2.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7517 -108.4445 -110.5026 -7.1822 0.0003 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License