GENERAL INFO

Title: 000037612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25394
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: -935.330430808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2678 -0.0197 -1.1129 3.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6829 -121.6584 -126.7024 0.6131 0.5470 0.7837

JOB |

Energies

Energy Value Units
SCF Done: -935.330411483 Eh
Zero-point correction 0.316623 Eh
Thermal correction to Energy 0.335405 Eh
Thermal correction to Enthalpy 0.336349 Eh
Thermal correction to Gibbs Free Energy 0.268514 Eh
Sum of electronic and zero-point Energies -935.013788 Eh
Sum of electronic and thermal Energies -934.995007 Eh
Sum of electronic and thermal Enthalpies -934.994062 Eh
Sum of electronic and thermal Free Energies -935.061897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2580 -0.1250 1.1346 3.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5809 -121.6533 -126.7062 -0.5518 0.5874 -0.6401

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