GENERAL INFO

Title: 000125100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -953.721458468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3532 -5.6279 0.9737 5.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6831 -122.3158 -112.6061 -7.3950 -11.3863 -2.2686

JOB |

Energies

Energy Value Units
SCF Done: -953.721428871 Eh
Zero-point correction 0.236978 Eh
Thermal correction to Energy 0.254010 Eh
Thermal correction to Enthalpy 0.254954 Eh
Thermal correction to Gibbs Free Energy 0.191716 Eh
Sum of electronic and zero-point Energies -953.484451 Eh
Sum of electronic and thermal Energies -953.467419 Eh
Sum of electronic and thermal Enthalpies -953.466475 Eh
Sum of electronic and thermal Free Energies -953.529713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3438 5.7115 0.1567 5.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7156 -121.4325 -113.5329 -5.5051 12.1940 3.7389

Report data Creative Commons License
This HTML file Creative Commons License