GENERAL INFO

Title: 000137212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71175
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: -745.759229541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0202 0.0245 -0.0588 0.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4975 -125.2005 -122.5324 -0.4721 -0.5711 -1.3509

JOB |

Energies

Energy Value Units
SCF Done: -745.759299995 Eh
Zero-point correction 0.528208 Eh
Thermal correction to Energy 0.552089 Eh
Thermal correction to Enthalpy 0.553033 Eh
Thermal correction to Gibbs Free Energy 0.470530 Eh
Sum of electronic and zero-point Energies -745.231092 Eh
Sum of electronic and thermal Energies -745.207211 Eh
Sum of electronic and thermal Enthalpies -745.206267 Eh
Sum of electronic and thermal Free Energies -745.288769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0206 -0.0194 -0.0608 0.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4880 -125.4106 -122.3215 -0.5200 0.5345 1.1052

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