GENERAL INFO

Title: 000008294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.867968612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0963 -0.6506 -0.3346 2.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8074 -80.4038 -83.2492 -6.4182 -1.3362 -0.7512

JOB |

Energies

Energy Value Units
SCF Done: -618.867941792 Eh
Zero-point correction 0.289734 Eh
Thermal correction to Energy 0.307776 Eh
Thermal correction to Enthalpy 0.308721 Eh
Thermal correction to Gibbs Free Energy 0.240856 Eh
Sum of electronic and zero-point Energies -618.578208 Eh
Sum of electronic and thermal Energies -618.560165 Eh
Sum of electronic and thermal Enthalpies -618.559221 Eh
Sum of electronic and thermal Free Energies -618.627085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0802 -0.6540 0.4196 2.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5444 -80.4891 -83.4202 6.4903 -2.0124 0.6929

Report data Creative Commons License
This HTML file Creative Commons License