GENERAL INFO

Title: 000053346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33416
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: -935.341208798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7167 0.0078 -0.6123 3.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5751 -122.6255 -123.3451 6.2934 6.0033 10.1966

JOB |

Energies

Energy Value Units
SCF Done: -935.341208417 Eh
Zero-point correction 0.318576 Eh
Thermal correction to Energy 0.337329 Eh
Thermal correction to Enthalpy 0.338273 Eh
Thermal correction to Gibbs Free Energy 0.271190 Eh
Sum of electronic and zero-point Energies -935.022632 Eh
Sum of electronic and thermal Energies -935.003879 Eh
Sum of electronic and thermal Enthalpies -935.002935 Eh
Sum of electronic and thermal Free Energies -935.070019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4989 -1.1037 0.8532 3.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3355 -122.0325 -130.9705 -10.6139 -4.7631 5.2386

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