GENERAL INFO

Title: 000011684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7019
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: -385.806281051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9162 0.3469 1.4789 1.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9509 -47.3618 -54.2379 -1.5066 4.0914 -2.0142

JOB |

Energies

Energy Value Units
SCF Done: -385.806263693 Eh
Zero-point correction 0.170742 Eh
Thermal correction to Energy 0.180715 Eh
Thermal correction to Enthalpy 0.181659 Eh
Thermal correction to Gibbs Free Energy 0.135902 Eh
Sum of electronic and zero-point Energies -385.635522 Eh
Sum of electronic and thermal Energies -385.625549 Eh
Sum of electronic and thermal Enthalpies -385.624605 Eh
Sum of electronic and thermal Free Energies -385.670362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8309 0.3074 -1.5371 1.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6833 -47.1470 -54.8117 1.7276 3.7016 1.7413

Report data Creative Commons License
This HTML file Creative Commons License