GENERAL INFO

Title: 000093030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36
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: -668.453336383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0731 0.0443 -0.0506 0.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8744 -113.6535 -111.5985 -0.1022 0.2910 1.3164

JOB |

Energies

Energy Value Units
SCF Done: -668.453338022 Eh
Zero-point correction 0.491993 Eh
Thermal correction to Energy 0.515879 Eh
Thermal correction to Enthalpy 0.516823 Eh
Thermal correction to Gibbs Free Energy 0.434695 Eh
Sum of electronic and zero-point Energies -667.961345 Eh
Sum of electronic and thermal Energies -667.937459 Eh
Sum of electronic and thermal Enthalpies -667.936515 Eh
Sum of electronic and thermal Free Energies -668.018643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0731 0.0446 -0.0504 0.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8753 -113.6660 -111.5855 -0.1050 0.2842 1.3067

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