GENERAL INFO

Title: 000254396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N4O
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: -949.202683525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3675 5.5864 -0.4100 5.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8797 -122.2256 -122.3527 -2.3381 -0.7362 0.0651

JOB |

Energies

Energy Value Units
SCF Done: -949.202680637 Eh
Zero-point correction 0.275963 Eh
Thermal correction to Energy 0.294036 Eh
Thermal correction to Enthalpy 0.294980 Eh
Thermal correction to Gibbs Free Energy 0.229075 Eh
Sum of electronic and zero-point Energies -948.926717 Eh
Sum of electronic and thermal Energies -948.908645 Eh
Sum of electronic and thermal Enthalpies -948.907700 Eh
Sum of electronic and thermal Free Energies -948.973606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4771 5.4815 1.1088 5.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7618 -121.8128 -122.5624 3.0919 -0.2665 -0.7106

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