GENERAL INFO

Title: 000094764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -742.643866727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7592 -1.5756 0.4664 1.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8653 -99.0312 -100.9239 2.4800 -7.3110 -1.4253

JOB |

Energies

Energy Value Units
SCF Done: -742.643886671 Eh
Zero-point correction 0.245077 Eh
Thermal correction to Energy 0.259290 Eh
Thermal correction to Enthalpy 0.260234 Eh
Thermal correction to Gibbs Free Energy 0.202125 Eh
Sum of electronic and zero-point Energies -742.398810 Eh
Sum of electronic and thermal Energies -742.384597 Eh
Sum of electronic and thermal Enthalpies -742.383653 Eh
Sum of electronic and thermal Free Energies -742.441762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8099 1.2791 -0.9918 1.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5403 -100.2578 -100.1970 0.5103 7.5108 -1.5062

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