GENERAL INFO

Title: 000019032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1001.37156085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4764 -1.7263 -0.8070 2.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6115 -134.6821 -151.7207 -14.9067 -3.7493 3.8769

JOB |

Energies

Energy Value Units
SCF Done: -1001.37149243 Eh
Zero-point correction 0.453802 Eh
Thermal correction to Energy 0.476914 Eh
Thermal correction to Enthalpy 0.477858 Eh
Thermal correction to Gibbs Free Energy 0.395227 Eh
Sum of electronic and zero-point Energies -1000.917690 Eh
Sum of electronic and thermal Energies -1000.894578 Eh
Sum of electronic and thermal Enthalpies -1000.893634 Eh
Sum of electronic and thermal Free Energies -1000.976266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5239 -1.6393 -0.8961 2.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7488 -136.0890 -151.3039 -14.8230 -4.6615 4.5548

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