GENERAL INFO

Title: 000292733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H36
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: -668.452538384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0917 -0.0436 -0.0157 0.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0402 -113.4153 -114.0342 0.1012 -0.6422 0.8997

JOB |

Energies

Energy Value Units
SCF Done: -668.452537994 Eh
Zero-point correction 0.492099 Eh
Thermal correction to Energy 0.515879 Eh
Thermal correction to Enthalpy 0.516823 Eh
Thermal correction to Gibbs Free Energy 0.434529 Eh
Sum of electronic and zero-point Energies -667.960439 Eh
Sum of electronic and thermal Energies -667.936659 Eh
Sum of electronic and thermal Enthalpies -667.935715 Eh
Sum of electronic and thermal Free Energies -668.018009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0909 -0.0448 0.0166 0.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0347 -113.4465 -114.0018 -0.1186 -0.6261 -0.9205

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