GENERAL INFO

Title: 000060596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 3
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: -1051.86324525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4359 -0.0017 0.0009 1.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0277 -131.3106 -157.5913 0.0143 0.0018 5.4718

JOB |

Energies

Energy Value Units
SCF Done: -1051.86322172 Eh
Zero-point correction 0.382062 Eh
Thermal correction to Energy 0.402593 Eh
Thermal correction to Enthalpy 0.403537 Eh
Thermal correction to Gibbs Free Energy 0.329486 Eh
Sum of electronic and zero-point Energies -1051.481160 Eh
Sum of electronic and thermal Energies -1051.460629 Eh
Sum of electronic and thermal Enthalpies -1051.459685 Eh
Sum of electronic and thermal Free Energies -1051.533736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4346 -0.0014 0.0010 1.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2600 -130.4575 -158.4451 0.0085 0.0001 2.6067

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