GENERAL INFO

Title: 000017900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30
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: -588.762408486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0373 0.0291 0.0490 0.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9077 -98.9447 -96.9354 0.2983 0.1238 -0.8110

JOB |

Energies

Energy Value Units
SCF Done: -588.762368675 Eh
Zero-point correction 0.417633 Eh
Thermal correction to Energy 0.436090 Eh
Thermal correction to Enthalpy 0.437034 Eh
Thermal correction to Gibbs Free Energy 0.369143 Eh
Sum of electronic and zero-point Energies -588.344736 Eh
Sum of electronic and thermal Energies -588.326278 Eh
Sum of electronic and thermal Enthalpies -588.325334 Eh
Sum of electronic and thermal Free Energies -588.393226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0375 0.0324 -0.0467 0.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9050 -99.0460 -96.8311 -0.2919 0.1035 0.6612

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