GENERAL INFO

Title: 000093059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 3
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: -540.587509322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9684 -1.3915 -1.7555 2.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8526 -64.1965 -68.9939 -0.7618 0.3562 -4.8356

JOB |

Energies

Energy Value Units
SCF Done: -540.587510291 Eh
Zero-point correction 0.251618 Eh
Thermal correction to Energy 0.266627 Eh
Thermal correction to Enthalpy 0.267572 Eh
Thermal correction to Gibbs Free Energy 0.207533 Eh
Sum of electronic and zero-point Energies -540.335893 Eh
Sum of electronic and thermal Energies -540.320883 Eh
Sum of electronic and thermal Enthalpies -540.319939 Eh
Sum of electronic and thermal Free Energies -540.379978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9499 -1.3615 1.7889 2.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7650 -63.9765 -69.1141 0.6387 0.4392 4.6188

Report data Creative Commons License
This HTML file Creative Commons License