GENERAL INFO

Title: 000164161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -935.352860340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7383 1.4817 0.7755 5.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7495 -119.6461 -133.3393 -4.3525 4.1746 -4.2675

JOB |

Energies

Energy Value Units
SCF Done: -935.352832046 Eh
Zero-point correction 0.319708 Eh
Thermal correction to Energy 0.337812 Eh
Thermal correction to Enthalpy 0.338756 Eh
Thermal correction to Gibbs Free Energy 0.270084 Eh
Sum of electronic and zero-point Energies -935.033124 Eh
Sum of electronic and thermal Energies -935.015020 Eh
Sum of electronic and thermal Enthalpies -935.014076 Eh
Sum of electronic and thermal Free Energies -935.082748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7708 1.4089 -0.7098 5.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2616 -118.9388 -134.0552 4.4603 4.9240 2.8453

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