GENERAL INFO

Title: 000266424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165896
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: -740.991567961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3592 0.2935 -0.0420 0.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1279 -117.3340 -119.7420 -0.7454 2.0118 3.1647

JOB |

Energies

Energy Value Units
SCF Done: -740.991577256 Eh
Zero-point correction 0.439566 Eh
Thermal correction to Energy 0.460873 Eh
Thermal correction to Enthalpy 0.461817 Eh
Thermal correction to Gibbs Free Energy 0.386996 Eh
Sum of electronic and zero-point Energies -740.552011 Eh
Sum of electronic and thermal Energies -740.530705 Eh
Sum of electronic and thermal Enthalpies -740.529761 Eh
Sum of electronic and thermal Free Energies -740.604582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 -0.2883 -0.0558 0.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1093 -117.1649 -119.9769 -0.6070 -2.0425 -3.0841

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