GENERAL INFO

Title: 000227391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H38
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: -745.765206653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0642 0.0029 0.0212 0.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9856 -124.8177 -123.6545 1.1929 -0.5190 1.2008

JOB |

Energies

Energy Value Units
SCF Done: -745.765122720 Eh
Zero-point correction 0.528125 Eh
Thermal correction to Energy 0.551560 Eh
Thermal correction to Enthalpy 0.552504 Eh
Thermal correction to Gibbs Free Energy 0.471634 Eh
Sum of electronic and zero-point Energies -745.236998 Eh
Sum of electronic and thermal Energies -745.213563 Eh
Sum of electronic and thermal Enthalpies -745.212619 Eh
Sum of electronic and thermal Free Energies -745.293489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0646 0.0014 -0.0215 0.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9998 -125.2373 -123.2360 -1.2749 0.2622 0.8821

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