GENERAL INFO

Title: 000137155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71218
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: -547.144405260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0007 0.0001 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8431 -89.8178 -89.8337 0.0000 0.0032 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -547.144663496 Eh
Zero-point correction 0.345858 Eh
Thermal correction to Energy 0.359393 Eh
Thermal correction to Enthalpy 0.360337 Eh
Thermal correction to Gibbs Free Energy 0.308985 Eh
Sum of electronic and zero-point Energies -546.798805 Eh
Sum of electronic and thermal Energies -546.785271 Eh
Sum of electronic and thermal Enthalpies -546.784326 Eh
Sum of electronic and thermal Free Energies -546.835678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0002 0.0000 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8155 -89.8311 -89.8412 0.0010 -0.0002 0.0003

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