GENERAL INFO

Title: 000279049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28
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: -739.779376649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2689 1.3804 -0.2843 1.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8551 -115.8895 -113.7000 -4.1091 -3.7852 -0.3920

JOB |

Energies

Energy Value Units
SCF Done: -739.779385741 Eh
Zero-point correction 0.416416 Eh
Thermal correction to Energy 0.437325 Eh
Thermal correction to Enthalpy 0.438270 Eh
Thermal correction to Gibbs Free Energy 0.363973 Eh
Sum of electronic and zero-point Energies -739.362970 Eh
Sum of electronic and thermal Energies -739.342060 Eh
Sum of electronic and thermal Enthalpies -739.341116 Eh
Sum of electronic and thermal Free Energies -739.415412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1803 -1.3980 -0.2705 1.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3086 -115.8409 -113.7319 -3.8412 3.8482 0.1347

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