GENERAL INFO

Title: 000250782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N4O2
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: -1101.70146223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8812 2.1346 2.2828 3.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9558 -122.1780 -139.0603 8.2953 2.6327 4.2950

JOB |

Energies

Energy Value Units
SCF Done: -1101.70147678 Eh
Zero-point correction 0.317402 Eh
Thermal correction to Energy 0.337391 Eh
Thermal correction to Enthalpy 0.338335 Eh
Thermal correction to Gibbs Free Energy 0.265786 Eh
Sum of electronic and zero-point Energies -1101.384075 Eh
Sum of electronic and thermal Energies -1101.364086 Eh
Sum of electronic and thermal Enthalpies -1101.363141 Eh
Sum of electronic and thermal Free Energies -1101.435690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9145 2.1217 -2.2671 3.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7115 -122.4009 -139.0639 -8.5981 2.7387 -4.1583

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