GENERAL INFO

Title: 000107354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85107
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: -621.050729256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9315 -0.9201 0.8562 2.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3577 -90.8839 -87.4171 -1.9450 0.0946 -0.9295

JOB |

Energies

Energy Value Units
SCF Done: -621.050712852 Eh
Zero-point correction 0.324436 Eh
Thermal correction to Energy 0.340181 Eh
Thermal correction to Enthalpy 0.341125 Eh
Thermal correction to Gibbs Free Energy 0.282181 Eh
Sum of electronic and zero-point Energies -620.726277 Eh
Sum of electronic and thermal Energies -620.710532 Eh
Sum of electronic and thermal Enthalpies -620.709588 Eh
Sum of electronic and thermal Free Energies -620.768532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9228 0.9762 -0.8121 2.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0127 -90.8370 -87.5108 1.7089 0.1320 -1.0341

Report data Creative Commons License
This HTML file Creative Commons License