GENERAL INFO

Title: 000066704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -919.247005869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0809 -0.8894 2.0951 2.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3825 -128.9692 -116.0450 -1.0571 -0.1722 -1.4167

JOB |

Energies

Energy Value Units
SCF Done: -919.246991633 Eh
Zero-point correction 0.327049 Eh
Thermal correction to Energy 0.346487 Eh
Thermal correction to Enthalpy 0.347431 Eh
Thermal correction to Gibbs Free Energy 0.274645 Eh
Sum of electronic and zero-point Energies -918.919943 Eh
Sum of electronic and thermal Energies -918.900504 Eh
Sum of electronic and thermal Enthalpies -918.899560 Eh
Sum of electronic and thermal Free Energies -918.972347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 -0.9032 -2.0909 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2831 -129.0589 -116.0847 0.1394 -0.1073 1.4801

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