GENERAL INFO

Title: 000018285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.161679783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4457 -0.3099 1.3002 1.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9177 -144.8237 -98.2885 4.1219 -13.8903 -7.5259

JOB |

Energies

Energy Value Units
SCF Done: -960.161601427 Eh
Zero-point correction 0.391184 Eh
Thermal correction to Energy 0.412531 Eh
Thermal correction to Enthalpy 0.413475 Eh
Thermal correction to Gibbs Free Energy 0.340377 Eh
Sum of electronic and zero-point Energies -959.770418 Eh
Sum of electronic and thermal Energies -959.749070 Eh
Sum of electronic and thermal Enthalpies -959.748126 Eh
Sum of electronic and thermal Free Energies -959.821225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4972 1.6244 -0.0225 2.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4840 -96.2898 -146.0493 -15.5432 0.0477 0.0442

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