GENERAL INFO

Title: 000045870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -934.119286710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3016 -2.5197 0.4786 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4585 -104.0072 -142.1772 -10.8115 0.7501 -0.4456

JOB |

Energies

Energy Value Units
SCF Done: -934.119230017 Eh
Zero-point correction 0.295532 Eh
Thermal correction to Energy 0.313484 Eh
Thermal correction to Enthalpy 0.314429 Eh
Thermal correction to Gibbs Free Energy 0.248340 Eh
Sum of electronic and zero-point Energies -933.823698 Eh
Sum of electronic and thermal Energies -933.805746 Eh
Sum of electronic and thermal Enthalpies -933.804801 Eh
Sum of electronic and thermal Free Energies -933.870890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1892 2.5309 -0.4780 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4338 -103.2473 -142.1819 10.6312 -0.6378 -0.4254

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