GENERAL INFO

Title: 000006609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3505
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: -621.031201756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5013 -1.0162 -2.8379 3.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7201 -92.5964 -96.1465 3.6537 12.0990 -1.6524

JOB |

Energies

Energy Value Units
SCF Done: -621.031259276 Eh
Zero-point correction 0.321811 Eh
Thermal correction to Energy 0.339231 Eh
Thermal correction to Enthalpy 0.340175 Eh
Thermal correction to Gibbs Free Energy 0.277329 Eh
Sum of electronic and zero-point Energies -620.709448 Eh
Sum of electronic and thermal Energies -620.692028 Eh
Sum of electronic and thermal Enthalpies -620.691084 Eh
Sum of electronic and thermal Free Energies -620.753930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4605 1.2134 2.7817 3.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5408 -92.9982 -96.0735 -4.1289 -11.9791 -2.2086

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