GENERAL INFO

Title: 000118881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26
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: -738.605620967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2802 -0.3937 -0.0002 0.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0652 -108.0266 -122.2435 -1.0434 -0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -738.605691804 Eh
Zero-point correction 0.393609 Eh
Thermal correction to Energy 0.412379 Eh
Thermal correction to Enthalpy 0.413323 Eh
Thermal correction to Gibbs Free Energy 0.348111 Eh
Sum of electronic and zero-point Energies -738.212083 Eh
Sum of electronic and thermal Energies -738.193313 Eh
Sum of electronic and thermal Enthalpies -738.192369 Eh
Sum of electronic and thermal Free Energies -738.257581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2587 0.4080 0.0002 0.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9794 -108.1910 -122.2440 1.1281 0.0001 -0.0005

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