GENERAL INFO

Title: 000266423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165897
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: -740.986328482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8630 -0.2968 0.0177 0.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1977 -115.0175 -121.4232 -0.7357 0.1021 -1.5830

JOB |

Energies

Energy Value Units
SCF Done: -740.986332488 Eh
Zero-point correction 0.440177 Eh
Thermal correction to Energy 0.461167 Eh
Thermal correction to Enthalpy 0.462111 Eh
Thermal correction to Gibbs Free Energy 0.387569 Eh
Sum of electronic and zero-point Energies -740.546155 Eh
Sum of electronic and thermal Energies -740.525165 Eh
Sum of electronic and thermal Enthalpies -740.524221 Eh
Sum of electronic and thermal Free Energies -740.598764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8617 -0.3008 0.0104 0.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8337 -114.9701 -121.4839 -0.8971 0.0905 -1.4551

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