GENERAL INFO

Title: 000118536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24
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: -547.108942515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2538 -0.0030 0.0190 0.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9459 -88.2732 -89.7742 -0.0109 -0.2783 0.1268

JOB |

Energies

Energy Value Units
SCF Done: -547.108940394 Eh
Zero-point correction 0.343346 Eh
Thermal correction to Energy 0.358805 Eh
Thermal correction to Enthalpy 0.359750 Eh
Thermal correction to Gibbs Free Energy 0.303387 Eh
Sum of electronic and zero-point Energies -546.765594 Eh
Sum of electronic and thermal Energies -546.750135 Eh
Sum of electronic and thermal Enthalpies -546.749191 Eh
Sum of electronic and thermal Free Energies -546.805553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2538 -0.0027 0.0196 0.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9263 -88.2729 -89.7735 -0.0113 -0.2813 0.1253

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