GENERAL INFO

Title: 000278861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3
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: -818.827075839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5024 1.3117 0.0418 1.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3798 -91.5130 -125.8269 1.7606 -0.0653 1.0135

JOB |

Energies

Energy Value Units
SCF Done: -818.827080563 Eh
Zero-point correction 0.258752 Eh
Thermal correction to Energy 0.273438 Eh
Thermal correction to Enthalpy 0.274382 Eh
Thermal correction to Gibbs Free Energy 0.216952 Eh
Sum of electronic and zero-point Energies -818.568328 Eh
Sum of electronic and thermal Energies -818.553643 Eh
Sum of electronic and thermal Enthalpies -818.552699 Eh
Sum of electronic and thermal Free Energies -818.610129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5049 1.3114 -0.0010 1.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4291 -91.4260 -125.8576 1.7831 0.0120 0.0107

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