GENERAL INFO

Title: 000253932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O2
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: -854.904064147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1385 3.4987 -0.1129 8.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4509 -111.5852 -115.9222 -24.3022 -3.5664 2.5105

JOB |

Energies

Energy Value Units
SCF Done: -854.904081574 Eh
Zero-point correction 0.245188 Eh
Thermal correction to Energy 0.262649 Eh
Thermal correction to Enthalpy 0.263593 Eh
Thermal correction to Gibbs Free Energy 0.197931 Eh
Sum of electronic and zero-point Energies -854.658893 Eh
Sum of electronic and thermal Energies -854.641433 Eh
Sum of electronic and thermal Enthalpies -854.640488 Eh
Sum of electronic and thermal Free Energies -854.706151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3086 3.0754 0.0032 8.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4718 -114.5816 -115.5866 19.9685 0.0287 -0.1146

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