GENERAL INFO

Title: 000285542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O5
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: -801.428027075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4227 0.9373 -0.0808 3.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3336 -83.4380 -93.9791 -10.4605 -2.1907 -2.7857

JOB |

Energies

Energy Value Units
SCF Done: -801.428034504 Eh
Zero-point correction 0.210438 Eh
Thermal correction to Energy 0.227206 Eh
Thermal correction to Enthalpy 0.228151 Eh
Thermal correction to Gibbs Free Energy 0.165344 Eh
Sum of electronic and zero-point Energies -801.217597 Eh
Sum of electronic and thermal Energies -801.200828 Eh
Sum of electronic and thermal Enthalpies -801.199884 Eh
Sum of electronic and thermal Free Energies -801.262690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4886 -0.4300 0.4935 3.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2501 -86.4719 -93.2931 -12.0100 2.6090 1.0710

Report data Creative Commons License
This HTML file Creative Commons License