GENERAL INFO

Title: 000039792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -924.015197334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7675 -2.0356 2.7009 4.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4575 -137.3736 -136.9283 6.2106 -7.4639 3.2507

JOB |

Energies

Energy Value Units
SCF Done: -924.015144843 Eh
Zero-point correction 0.412683 Eh
Thermal correction to Energy 0.436947 Eh
Thermal correction to Enthalpy 0.437891 Eh
Thermal correction to Gibbs Free Energy 0.355101 Eh
Sum of electronic and zero-point Energies -923.602461 Eh
Sum of electronic and thermal Energies -923.578198 Eh
Sum of electronic and thermal Enthalpies -923.577254 Eh
Sum of electronic and thermal Free Energies -923.660044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1280 -2.7717 -2.6246 4.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8385 -140.7022 -137.2939 -5.7581 -6.1103 -5.0926

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