GENERAL INFO

Title: 000022327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 38
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: -745.765832606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 0.0276 -0.0792 0.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0489 -124.8062 -123.2275 0.1780 -0.2383 1.4295

JOB |

Energies

Energy Value Units
SCF Done: -745.765897115 Eh
Zero-point correction 0.529106 Eh
Thermal correction to Energy 0.553190 Eh
Thermal correction to Enthalpy 0.554134 Eh
Thermal correction to Gibbs Free Energy 0.471546 Eh
Sum of electronic and zero-point Energies -745.236791 Eh
Sum of electronic and thermal Energies -745.212707 Eh
Sum of electronic and thermal Enthalpies -745.211763 Eh
Sum of electronic and thermal Free Energies -745.294351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0453 0.0303 -0.0782 0.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0387 -124.8995 -123.1327 0.1878 -0.2126 1.3739

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