GENERAL INFO

Title: 000278077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177263
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: -949.176628165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3582 0.0009 -1.9374 4.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5083 -155.5470 -125.3948 -0.0137 11.5451 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -949.176614545 Eh
Zero-point correction 0.271587 Eh
Thermal correction to Energy 0.292239 Eh
Thermal correction to Enthalpy 0.293183 Eh
Thermal correction to Gibbs Free Energy 0.221859 Eh
Sum of electronic and zero-point Energies -948.905028 Eh
Sum of electronic and thermal Energies -948.884375 Eh
Sum of electronic and thermal Enthalpies -948.883431 Eh
Sum of electronic and thermal Free Energies -948.954755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3873 0.0002 -1.8710 4.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5398 -155.5468 -125.8762 0.0011 -10.6755 0.0015

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