GENERAL INFO

Title: 000021435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -925.203482716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1326 -2.1070 0.2207 2.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8966 -136.9399 -131.7997 -4.5749 -1.2377 -2.2516

JOB |

Energies

Energy Value Units
SCF Done: -925.203379286 Eh
Zero-point correction 0.437196 Eh
Thermal correction to Energy 0.460710 Eh
Thermal correction to Enthalpy 0.461654 Eh
Thermal correction to Gibbs Free Energy 0.384157 Eh
Sum of electronic and zero-point Energies -924.766183 Eh
Sum of electronic and thermal Energies -924.742670 Eh
Sum of electronic and thermal Enthalpies -924.741725 Eh
Sum of electronic and thermal Free Energies -924.819222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1033 2.1285 0.1416 2.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0408 -137.2690 -131.9974 -3.8899 1.1478 2.4878

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