GENERAL INFO

Title: 000081005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -881.160613240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2880 2.5345 -1.1941 3.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1974 -107.7799 -106.4780 -6.5124 -3.3153 6.2721

JOB |

Energies

Energy Value Units
SCF Done: -881.160609886 Eh
Zero-point correction 0.288083 Eh
Thermal correction to Energy 0.308539 Eh
Thermal correction to Enthalpy 0.309483 Eh
Thermal correction to Gibbs Free Energy 0.237731 Eh
Sum of electronic and zero-point Energies -880.872527 Eh
Sum of electronic and thermal Energies -880.852071 Eh
Sum of electronic and thermal Enthalpies -880.851127 Eh
Sum of electronic and thermal Free Energies -880.922879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1725 2.7277 0.9614 3.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1851 -109.0941 -105.8437 4.5766 -3.6050 -6.2095

Report data Creative Commons License
This HTML file Creative Commons License