GENERAL INFO

Title: 000070880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 38 N 2
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: -893.180068248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -1.2590 -0.0017 1.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2006 -140.1059 -135.4434 -0.0053 3.8417 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -893.180068912 Eh
Zero-point correction 0.551522 Eh
Thermal correction to Energy 0.574405 Eh
Thermal correction to Enthalpy 0.575349 Eh
Thermal correction to Gibbs Free Energy 0.497854 Eh
Sum of electronic and zero-point Energies -892.628547 Eh
Sum of electronic and thermal Energies -892.605664 Eh
Sum of electronic and thermal Enthalpies -892.604720 Eh
Sum of electronic and thermal Free Energies -892.682215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.2591 -0.0015 1.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2445 -140.1140 -135.3997 -0.0045 -3.8599 0.0056

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