GENERAL INFO

Title: 000034744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -385.774806991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6343 -1.3845 -2.6824 3.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9561 -49.1973 -48.8580 1.8428 -2.9089 1.0029

JOB |

Energies

Energy Value Units
SCF Done: -385.774790762 Eh
Zero-point correction 0.172244 Eh
Thermal correction to Energy 0.181157 Eh
Thermal correction to Enthalpy 0.182102 Eh
Thermal correction to Gibbs Free Energy 0.139360 Eh
Sum of electronic and zero-point Energies -385.602546 Eh
Sum of electronic and thermal Energies -385.593633 Eh
Sum of electronic and thermal Enthalpies -385.592689 Eh
Sum of electronic and thermal Free Energies -385.635431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6571 -1.4013 2.6685 3.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3609 -48.8916 -49.0569 -1.7410 -3.0548 -0.6389

Report data Creative Commons License
This HTML file Creative Commons License