GENERAL INFO

Title: 000034640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22
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: -545.928691732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0203 0.0034 -0.1579 0.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6415 -83.0715 -91.5175 0.0564 -1.0268 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -545.928698473 Eh
Zero-point correction 0.319542 Eh
Thermal correction to Energy 0.335828 Eh
Thermal correction to Enthalpy 0.336772 Eh
Thermal correction to Gibbs Free Energy 0.275141 Eh
Sum of electronic and zero-point Energies -545.609157 Eh
Sum of electronic and thermal Energies -545.592871 Eh
Sum of electronic and thermal Enthalpies -545.591927 Eh
Sum of electronic and thermal Free Energies -545.653558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 0.0038 0.1580 0.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6614 -83.0707 -91.5112 -0.0614 -1.0947 -0.0196

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