GENERAL INFO

Title: 000281839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H38
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: -783.825552361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0228 0.0557 -0.0040 0.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1450 -129.0766 -130.7354 0.9574 -0.5556 -0.2162

JOB |

Energies

Energy Value Units
SCF Done: -783.825611428 Eh
Zero-point correction 0.536653 Eh
Thermal correction to Energy 0.559919 Eh
Thermal correction to Enthalpy 0.560863 Eh
Thermal correction to Gibbs Free Energy 0.483089 Eh
Sum of electronic and zero-point Energies -783.288959 Eh
Sum of electronic and thermal Energies -783.265693 Eh
Sum of electronic and thermal Enthalpies -783.264748 Eh
Sum of electronic and thermal Free Energies -783.342523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0226 -0.0557 -0.0052 0.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1268 -129.0963 -130.7267 0.9534 0.5773 0.2458

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