GENERAL INFO

Title: 000020634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13746
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: -742.174506583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0583 -0.2670 0.0710 0.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0812 -116.9356 -116.1468 1.1733 -0.2352 -1.2843

JOB |

Energies

Energy Value Units
SCF Done: -742.174479938 Eh
Zero-point correction 0.460234 Eh
Thermal correction to Energy 0.483142 Eh
Thermal correction to Enthalpy 0.484086 Eh
Thermal correction to Gibbs Free Energy 0.403888 Eh
Sum of electronic and zero-point Energies -741.714246 Eh
Sum of electronic and thermal Energies -741.691338 Eh
Sum of electronic and thermal Enthalpies -741.690394 Eh
Sum of electronic and thermal Free Energies -741.770592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0522 -0.2662 -0.0788 0.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1456 -117.0124 -116.0729 -0.8595 -0.3835 1.2452

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