GENERAL INFO

Title: 000247605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O4
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: -803.694409429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8645 -0.2000 0.3768 0.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3716 -90.9880 -102.6767 3.4850 -6.3812 10.2624

JOB |

Energies

Energy Value Units
SCF Done: -803.694459114 Eh
Zero-point correction 0.242265 Eh
Thermal correction to Energy 0.258855 Eh
Thermal correction to Enthalpy 0.259799 Eh
Thermal correction to Gibbs Free Energy 0.195595 Eh
Sum of electronic and zero-point Energies -803.452194 Eh
Sum of electronic and thermal Energies -803.435604 Eh
Sum of electronic and thermal Enthalpies -803.434660 Eh
Sum of electronic and thermal Free Energies -803.498864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3149 0.8329 -0.3702 0.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7152 -89.2350 -100.9564 1.7253 12.5349 1.3052

Report data Creative Commons License
This HTML file Creative Commons License