GENERAL INFO

Title: 000019861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -883.592878569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6028 0.6119 2.9929 3.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7471 -118.4410 -128.4439 1.5600 1.5054 3.5458

JOB |

Energies

Energy Value Units
SCF Done: -883.593010752 Eh
Zero-point correction 0.369742 Eh
Thermal correction to Energy 0.388305 Eh
Thermal correction to Enthalpy 0.389249 Eh
Thermal correction to Gibbs Free Energy 0.323254 Eh
Sum of electronic and zero-point Energies -883.223269 Eh
Sum of electronic and thermal Energies -883.204706 Eh
Sum of electronic and thermal Enthalpies -883.203762 Eh
Sum of electronic and thermal Free Energies -883.269757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5044 0.5053 3.0303 3.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2404 -119.1042 -128.3554 2.3351 2.6386 3.4053

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