GENERAL INFO

Title: 000109423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85346
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: -621.024215038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1360 -1.1038 2.6425 2.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7246 -91.7299 -96.0059 6.3107 -9.1531 1.7738

JOB |

Energies

Energy Value Units
SCF Done: -621.024197448 Eh
Zero-point correction 0.320678 Eh
Thermal correction to Energy 0.338595 Eh
Thermal correction to Enthalpy 0.339539 Eh
Thermal correction to Gibbs Free Energy 0.272459 Eh
Sum of electronic and zero-point Energies -620.703519 Eh
Sum of electronic and thermal Energies -620.685602 Eh
Sum of electronic and thermal Enthalpies -620.684658 Eh
Sum of electronic and thermal Free Energies -620.751739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0921 0.9177 2.7145 2.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0356 -91.4910 -95.7312 5.6108 9.5302 -1.3009

Report data Creative Commons License
This HTML file Creative Commons License