GENERAL INFO

Title: 000066914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32
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: -742.179911693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1683 -0.1325 -0.0720 0.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3865 -121.0169 -116.6212 -5.1125 -2.5674 -3.5586

JOB |

Energies

Energy Value Units
SCF Done: -742.179813003 Eh
Zero-point correction 0.459139 Eh
Thermal correction to Energy 0.480030 Eh
Thermal correction to Enthalpy 0.480974 Eh
Thermal correction to Gibbs Free Energy 0.405642 Eh
Sum of electronic and zero-point Energies -741.720674 Eh
Sum of electronic and thermal Energies -741.699783 Eh
Sum of electronic and thermal Enthalpies -741.698839 Eh
Sum of electronic and thermal Free Energies -741.774171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1680 0.1442 -0.0447 0.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5056 -122.2103 -115.4203 -5.5667 1.5342 2.4379

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