GENERAL INFO

Title: 000296743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32N2
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: -965.690757126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0284 0.4918 0.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9107 -139.8859 -140.7949 1.4614 0.0120 -0.0784

JOB |

Energies

Energy Value Units
SCF Done: -965.690497233 Eh
Zero-point correction 0.485697 Eh
Thermal correction to Energy 0.510968 Eh
Thermal correction to Enthalpy 0.511912 Eh
Thermal correction to Gibbs Free Energy 0.429605 Eh
Sum of electronic and zero-point Energies -965.204800 Eh
Sum of electronic and thermal Energies -965.179530 Eh
Sum of electronic and thermal Enthalpies -965.178586 Eh
Sum of electronic and thermal Free Energies -965.260892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0031 0.4940 0.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2346 -140.5648 -140.7913 2.7932 -0.1232 0.0592

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