GENERAL INFO

Title: 000092017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30
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: -664.789459260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4664 0.0095 -0.1327 0.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5557 -113.0605 -103.7454 -2.1625 -0.2898 -0.4076

JOB |

Energies

Energy Value Units
SCF Done: -664.789468284 Eh
Zero-point correction 0.422557 Eh
Thermal correction to Energy 0.444679 Eh
Thermal correction to Enthalpy 0.445623 Eh
Thermal correction to Gibbs Free Energy 0.366405 Eh
Sum of electronic and zero-point Energies -664.366911 Eh
Sum of electronic and thermal Energies -664.344789 Eh
Sum of electronic and thermal Enthalpies -664.343845 Eh
Sum of electronic and thermal Free Energies -664.423063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4661 0.0134 -0.1329 0.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4461 -113.1133 -103.7380 -2.0886 -0.2781 -0.3294

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