GENERAL INFO

Title: 000053333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33440
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: -919.310670378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3018 -0.5927 1.1361 3.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8306 -119.9490 -134.0934 -0.1020 -4.6982 -5.6523

JOB |

Energies

Energy Value Units
SCF Done: -919.310630935 Eh
Zero-point correction 0.329996 Eh
Thermal correction to Energy 0.348643 Eh
Thermal correction to Enthalpy 0.349587 Eh
Thermal correction to Gibbs Free Energy 0.282576 Eh
Sum of electronic and zero-point Energies -918.980635 Eh
Sum of electronic and thermal Energies -918.961988 Eh
Sum of electronic and thermal Enthalpies -918.961044 Eh
Sum of electronic and thermal Free Energies -919.028055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0864 -1.5810 -0.7207 3.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7279 -118.3030 -136.6220 1.8206 -3.5617 2.1611

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