GENERAL INFO

Title: 000188101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -970.977359093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0086 1.6717 -1.9083 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2837 -123.6346 -146.7739 8.2304 -11.5913 8.2730

JOB |

Energies

Energy Value Units
SCF Done: -970.977258610 Eh
Zero-point correction 0.281062 Eh
Thermal correction to Energy 0.298326 Eh
Thermal correction to Enthalpy 0.299270 Eh
Thermal correction to Gibbs Free Energy 0.235014 Eh
Sum of electronic and zero-point Energies -970.696197 Eh
Sum of electronic and thermal Energies -970.678933 Eh
Sum of electronic and thermal Enthalpies -970.677989 Eh
Sum of electronic and thermal Free Energies -970.742244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7913 1.8253 -1.9840 3.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2220 -124.9074 -147.4044 7.5571 -10.8834 8.5848

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