GENERAL INFO

Title: 000112133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -696.202378565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0551 -0.8027 -1.2970 1.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8569 -97.2275 -99.8799 -3.0451 -7.8271 -4.1743

JOB |

Energies

Energy Value Units
SCF Done: -696.202284802 Eh
Zero-point correction 0.328383 Eh
Thermal correction to Energy 0.345814 Eh
Thermal correction to Enthalpy 0.346758 Eh
Thermal correction to Gibbs Free Energy 0.282830 Eh
Sum of electronic and zero-point Energies -695.873902 Eh
Sum of electronic and thermal Energies -695.856471 Eh
Sum of electronic and thermal Enthalpies -695.855527 Eh
Sum of electronic and thermal Free Energies -695.919455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0048 0.8126 1.3298 1.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5238 -97.1894 -100.1884 2.5552 7.6478 -4.5697

Report data Creative Commons License
This HTML file Creative Commons License