GENERAL INFO

Title: 000145491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -888.365938498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5247 -1.2553 0.0591 3.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5728 -131.5415 -137.5817 -8.3918 1.8955 -1.3470

JOB |

Energies

Energy Value Units
SCF Done: -888.365892062 Eh
Zero-point correction 0.453215 Eh
Thermal correction to Energy 0.476809 Eh
Thermal correction to Enthalpy 0.477753 Eh
Thermal correction to Gibbs Free Energy 0.399359 Eh
Sum of electronic and zero-point Energies -887.912677 Eh
Sum of electronic and thermal Energies -887.889083 Eh
Sum of electronic and thermal Enthalpies -887.888139 Eh
Sum of electronic and thermal Free Energies -887.966533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1121 -2.0786 -0.0346 3.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2228 -126.8149 -137.6533 10.6458 1.3771 1.5540

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