GENERAL INFO

Title: 000085785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54084
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: -668.450818389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0913 0.0722 0.0479 0.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7451 -115.0476 -113.1121 0.1932 -0.0665 -0.2247

JOB |

Energies

Energy Value Units
SCF Done: -668.450735254 Eh
Zero-point correction 0.491902 Eh
Thermal correction to Energy 0.515270 Eh
Thermal correction to Enthalpy 0.516214 Eh
Thermal correction to Gibbs Free Energy 0.435890 Eh
Sum of electronic and zero-point Energies -667.958833 Eh
Sum of electronic and thermal Energies -667.935465 Eh
Sum of electronic and thermal Enthalpies -667.934521 Eh
Sum of electronic and thermal Free Energies -668.014845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0962 -0.0655 0.0478 0.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7279 -115.0659 -113.1126 0.1009 0.0822 0.2169

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