GENERAL INFO

Title: 000221538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H35N
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: -836.686469243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6694 0.4274 1.2545 1.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6614 -129.5484 -132.6564 -3.7842 -8.2717 0.1673

JOB |

Energies

Energy Value Units
SCF Done: -836.686459996 Eh
Zero-point correction 0.509161 Eh
Thermal correction to Energy 0.531468 Eh
Thermal correction to Enthalpy 0.532412 Eh
Thermal correction to Gibbs Free Energy 0.460687 Eh
Sum of electronic and zero-point Energies -836.177299 Eh
Sum of electronic and thermal Energies -836.154992 Eh
Sum of electronic and thermal Enthalpies -836.154048 Eh
Sum of electronic and thermal Free Energies -836.225773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6642 -0.4732 -1.2409 1.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7611 -129.5475 -132.6363 4.0920 8.0922 0.0552

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