GENERAL INFO

Title: 000157967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94775
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: -666.010892236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5201 -0.1907 -0.1704 0.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7817 -109.3538 -108.7941 4.9775 0.5069 1.8965

JOB |

Energies

Energy Value Units
SCF Done: -666.010864894 Eh
Zero-point correction 0.445617 Eh
Thermal correction to Energy 0.468486 Eh
Thermal correction to Enthalpy 0.469430 Eh
Thermal correction to Gibbs Free Energy 0.387670 Eh
Sum of electronic and zero-point Energies -665.565248 Eh
Sum of electronic and thermal Energies -665.542379 Eh
Sum of electronic and thermal Enthalpies -665.541435 Eh
Sum of electronic and thermal Free Energies -665.623195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5140 -0.2070 0.1699 0.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4876 -109.6506 -108.7992 -5.2134 0.5590 -1.8908

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