GENERAL INFO

Title: 000265161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O5
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: -915.717546967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2061 -1.2837 -0.5478 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9707 -106.5707 -110.9849 -14.5287 -3.9163 2.3983

JOB |

Energies

Energy Value Units
SCF Done: -915.717547248 Eh
Zero-point correction 0.231499 Eh
Thermal correction to Energy 0.248280 Eh
Thermal correction to Enthalpy 0.249224 Eh
Thermal correction to Gibbs Free Energy 0.185441 Eh
Sum of electronic and zero-point Energies -915.486049 Eh
Sum of electronic and thermal Energies -915.469267 Eh
Sum of electronic and thermal Enthalpies -915.468323 Eh
Sum of electronic and thermal Free Energies -915.532106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6175 1.7381 -0.0186 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2699 -113.2796 -111.9800 5.5034 1.7109 2.0085

Report data Creative Commons License
This HTML file Creative Commons License