GENERAL INFO

Title: 000023217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34
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: -667.230295614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5497 0.0384 -0.1771 0.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3155 -113.2345 -108.6363 0.0020 -0.9286 1.1524

JOB |

Energies

Energy Value Units
SCF Done: -667.230307660 Eh
Zero-point correction 0.469419 Eh
Thermal correction to Energy 0.492675 Eh
Thermal correction to Enthalpy 0.493619 Eh
Thermal correction to Gibbs Free Energy 0.412834 Eh
Sum of electronic and zero-point Energies -666.760889 Eh
Sum of electronic and thermal Energies -666.737633 Eh
Sum of electronic and thermal Enthalpies -666.736688 Eh
Sum of electronic and thermal Free Energies -666.817473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5503 0.0350 -0.1761 0.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4724 -113.1931 -108.6721 -0.0077 -0.9079 1.2325

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