GENERAL INFO

Title: 000100757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 3 O 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: -1120.28544728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5409 -5.2401 1.5086 7.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8831 -158.0928 -131.2757 -9.1108 6.3082 0.2867

JOB |

Energies

Energy Value Units
SCF Done: -1120.28542825 Eh
Zero-point correction 0.276588 Eh
Thermal correction to Energy 0.297726 Eh
Thermal correction to Enthalpy 0.298671 Eh
Thermal correction to Gibbs Free Energy 0.223962 Eh
Sum of electronic and zero-point Energies -1120.008841 Eh
Sum of electronic and thermal Energies -1119.987702 Eh
Sum of electronic and thermal Enthalpies -1119.986758 Eh
Sum of electronic and thermal Free Energies -1120.061466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8245 5.0266 1.1130 7.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6880 -156.6943 -132.1130 -10.3932 -5.4285 2.9701

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