GENERAL INFO

Title: 000266425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30
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: -740.990886021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0230 -0.0257 -0.0040 0.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1864 -115.6073 -119.1852 2.1449 2.2796 -3.4333

JOB |

Energies

Energy Value Units
SCF Done: -740.990884470 Eh
Zero-point correction 0.439361 Eh
Thermal correction to Energy 0.460203 Eh
Thermal correction to Enthalpy 0.461147 Eh
Thermal correction to Gibbs Free Energy 0.387091 Eh
Sum of electronic and zero-point Energies -740.551523 Eh
Sum of electronic and thermal Energies -740.530682 Eh
Sum of electronic and thermal Enthalpies -740.529737 Eh
Sum of electronic and thermal Free Energies -740.603793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 -0.0264 -0.0039 0.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2787 -115.5471 -119.1429 2.1966 2.3479 -3.4001

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