GENERAL INFO

Title: 000249192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O4
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: -613.419319760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4195 0.8124 0.4436 1.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0071 -76.3650 -75.9572 0.7494 5.3472 4.6357

JOB |

Energies

Energy Value Units
SCF Done: -613.419324604 Eh
Zero-point correction 0.212685 Eh
Thermal correction to Energy 0.226971 Eh
Thermal correction to Enthalpy 0.227916 Eh
Thermal correction to Gibbs Free Energy 0.169413 Eh
Sum of electronic and zero-point Energies -613.206639 Eh
Sum of electronic and thermal Energies -613.192353 Eh
Sum of electronic and thermal Enthalpies -613.191409 Eh
Sum of electronic and thermal Free Energies -613.249912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3639 0.9987 -0.1132 1.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4963 -71.9792 -80.7835 2.9421 3.1930 1.1191

Report data Creative Commons License
This HTML file Creative Commons License