GENERAL INFO

Title: 000118112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 1
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: -621.002307189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4837 2.4982 -1.4315 2.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3118 -99.1104 -91.0595 7.2704 -5.0861 3.4428

JOB |

Energies

Energy Value Units
SCF Done: -621.002337155 Eh
Zero-point correction 0.322668 Eh
Thermal correction to Energy 0.339095 Eh
Thermal correction to Enthalpy 0.340040 Eh
Thermal correction to Gibbs Free Energy 0.279170 Eh
Sum of electronic and zero-point Energies -620.679669 Eh
Sum of electronic and thermal Energies -620.663242 Eh
Sum of electronic and thermal Enthalpies -620.662298 Eh
Sum of electronic and thermal Free Energies -620.723167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4640 -1.9946 2.0813 2.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1176 -96.3003 -94.2345 -5.5550 6.9175 5.1483

Report data Creative Commons License
This HTML file Creative Commons License