GENERAL INFO

Title: 000158289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97137
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: -742.081667857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6252 0.0806 0.1193 0.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7282 -122.7602 -114.0160 -2.6115 0.3006 -1.2033

JOB |

Energies

Energy Value Units
SCF Done: -742.081609525 Eh
Zero-point correction 0.454804 Eh
Thermal correction to Energy 0.479400 Eh
Thermal correction to Enthalpy 0.480344 Eh
Thermal correction to Gibbs Free Energy 0.395153 Eh
Sum of electronic and zero-point Energies -741.626805 Eh
Sum of electronic and thermal Energies -741.602210 Eh
Sum of electronic and thermal Enthalpies -741.601266 Eh
Sum of electronic and thermal Free Energies -741.686456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6300 -0.0309 0.1169 0.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9388 -122.3168 -114.0832 -2.6484 -0.2059 1.4199

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