GENERAL INFO

Title: 000080920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -886.039609789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1836 2.3711 -0.1280 2.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5321 -122.9656 -126.6634 -4.1311 3.7038 -2.2265

JOB |

Energies

Energy Value Units
SCF Done: -886.039555151 Eh
Zero-point correction 0.412634 Eh
Thermal correction to Energy 0.434430 Eh
Thermal correction to Enthalpy 0.435374 Eh
Thermal correction to Gibbs Free Energy 0.362782 Eh
Sum of electronic and zero-point Energies -885.626921 Eh
Sum of electronic and thermal Energies -885.605125 Eh
Sum of electronic and thermal Enthalpies -885.604181 Eh
Sum of electronic and thermal Free Energies -885.676773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0740 -2.3764 0.1223 2.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6868 -123.0117 -127.5311 -3.6415 -0.9953 1.2832

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