GENERAL INFO

Title: 000143213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32
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: -666.073793415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0641 -0.0020 0.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6497 -110.3909 -108.8176 0.0039 0.0862 0.0500

JOB |

Energies

Energy Value Units
SCF Done: -666.073788956 Eh
Zero-point correction 0.454527 Eh
Thermal correction to Energy 0.473171 Eh
Thermal correction to Enthalpy 0.474116 Eh
Thermal correction to Gibbs Free Energy 0.405901 Eh
Sum of electronic and zero-point Energies -665.619262 Eh
Sum of electronic and thermal Energies -665.600618 Eh
Sum of electronic and thermal Enthalpies -665.599673 Eh
Sum of electronic and thermal Free Energies -665.667888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0642 -0.0004 0.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6484 -110.3933 -108.8176 0.0023 0.1083 0.0113

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