GENERAL INFO

Title: 000101750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -780.152815142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1414 -1.1580 -0.4992 1.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9514 -125.0896 -125.3688 2.6469 -0.1835 1.0592

JOB |

Energies

Energy Value Units
SCF Done: -780.152828575 Eh
Zero-point correction 0.462461 Eh
Thermal correction to Energy 0.486572 Eh
Thermal correction to Enthalpy 0.487516 Eh
Thermal correction to Gibbs Free Energy 0.405514 Eh
Sum of electronic and zero-point Energies -779.690368 Eh
Sum of electronic and thermal Energies -779.666257 Eh
Sum of electronic and thermal Enthalpies -779.665313 Eh
Sum of electronic and thermal Free Energies -779.747315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1549 1.1710 0.4624 1.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9147 -125.1798 -125.4684 -2.5661 0.1740 1.0833

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