GENERAL INFO

Title: 000023521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -884.832364721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2649 1.7769 2.2314 5.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8861 -118.9683 -133.2275 -3.7530 4.4825 -0.3720

JOB |

Energies

Energy Value Units
SCF Done: -884.832354061 Eh
Zero-point correction 0.390432 Eh
Thermal correction to Energy 0.411256 Eh
Thermal correction to Enthalpy 0.412200 Eh
Thermal correction to Gibbs Free Energy 0.337822 Eh
Sum of electronic and zero-point Energies -884.441923 Eh
Sum of electronic and thermal Energies -884.421098 Eh
Sum of electronic and thermal Enthalpies -884.420154 Eh
Sum of electronic and thermal Free Energies -884.494532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1213 -2.1909 -2.1312 5.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7646 -120.0085 -133.1447 5.6491 -4.1139 -1.0196

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