GENERAL INFO

Title: 000007765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 2
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: -386.962011664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1347 0.4018 2.1475 2.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4215 -48.8278 -51.2725 2.5352 -0.2166 -0.0223

JOB |

Energies

Energy Value Units
SCF Done: -386.961992582 Eh
Zero-point correction 0.192810 Eh
Thermal correction to Energy 0.203723 Eh
Thermal correction to Enthalpy 0.204667 Eh
Thermal correction to Gibbs Free Energy 0.155710 Eh
Sum of electronic and zero-point Energies -386.769182 Eh
Sum of electronic and thermal Energies -386.758270 Eh
Sum of electronic and thermal Enthalpies -386.757326 Eh
Sum of electronic and thermal Free Energies -386.806283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1417 -0.5155 2.1196 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6076 -48.7003 -51.1053 2.5239 0.3547 0.1068

Report data Creative Commons License
This HTML file Creative Commons License