GENERAL INFO

Title: 000089350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 4
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: -651.433831893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -1.4775 -0.0163 1.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4059 -71.7347 -86.9690 -0.0274 -4.1974 0.1672

JOB |

Energies

Energy Value Units
SCF Done: -651.433832944 Eh
Zero-point correction 0.218642 Eh
Thermal correction to Energy 0.233465 Eh
Thermal correction to Enthalpy 0.234410 Eh
Thermal correction to Gibbs Free Energy 0.174839 Eh
Sum of electronic and zero-point Energies -651.215191 Eh
Sum of electronic and thermal Energies -651.200367 Eh
Sum of electronic and thermal Enthalpies -651.199423 Eh
Sum of electronic and thermal Free Energies -651.258994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -1.4776 -0.0044 1.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5410 -72.5075 -86.8356 0.0287 -4.6459 0.0514

Report data Creative Commons License
This HTML file Creative Commons License