GENERAL INFO

Title: 000161178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30
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: -740.961465993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3888 -0.0004 0.0653 0.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3899 -117.4130 -119.5203 -0.1023 0.6560 0.1888

JOB |

Energies

Energy Value Units
SCF Done: -740.961469984 Eh
Zero-point correction 0.444938 Eh
Thermal correction to Energy 0.462308 Eh
Thermal correction to Enthalpy 0.463252 Eh
Thermal correction to Gibbs Free Energy 0.402425 Eh
Sum of electronic and zero-point Energies -740.516532 Eh
Sum of electronic and thermal Energies -740.499162 Eh
Sum of electronic and thermal Enthalpies -740.498218 Eh
Sum of electronic and thermal Free Energies -740.559045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3886 -0.0003 0.0668 0.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4386 -117.4110 -119.5307 -0.0913 -0.6751 -0.1775

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