GENERAL INFO

Title: 000013601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9910
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: -385.787694373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6774 -2.6575 0.5610 3.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0288 -49.5022 -49.2505 -4.9683 1.2633 -3.1151

JOB |

Energies

Energy Value Units
SCF Done: -385.787706809 Eh
Zero-point correction 0.174762 Eh
Thermal correction to Energy 0.182915 Eh
Thermal correction to Enthalpy 0.183859 Eh
Thermal correction to Gibbs Free Energy 0.142784 Eh
Sum of electronic and zero-point Energies -385.612945 Eh
Sum of electronic and thermal Energies -385.604792 Eh
Sum of electronic and thermal Enthalpies -385.603848 Eh
Sum of electronic and thermal Free Energies -385.644923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6008 2.7169 -0.4977 3.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6571 -49.7375 -49.3745 4.9438 -1.2229 -3.1027

Report data Creative Commons License
This HTML file Creative Commons License