GENERAL INFO

Title: 000136913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69207
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: -547.050039374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.5102 0.0000 0.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5115 -85.8292 -90.8391 0.0002 0.0018 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -547.050039388 Eh
Zero-point correction 0.337101 Eh
Thermal correction to Energy 0.353917 Eh
Thermal correction to Enthalpy 0.354861 Eh
Thermal correction to Gibbs Free Energy 0.294547 Eh
Sum of electronic and zero-point Energies -546.712938 Eh
Sum of electronic and thermal Energies -546.696122 Eh
Sum of electronic and thermal Enthalpies -546.695178 Eh
Sum of electronic and thermal Free Energies -546.755493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5102 0.0001 0.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5115 -85.8352 -90.8391 0.0001 -0.0010 0.0002

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