GENERAL INFO

Title: 000105815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -968.413380942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1196 6.2296 -1.8044 10.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7299 -86.9739 -119.8385 7.5266 -6.8036 -8.1110

JOB |

Energies

Energy Value Units
SCF Done: -968.413366376 Eh
Zero-point correction 0.266030 Eh
Thermal correction to Energy 0.285545 Eh
Thermal correction to Enthalpy 0.286489 Eh
Thermal correction to Gibbs Free Energy 0.216724 Eh
Sum of electronic and zero-point Energies -968.147337 Eh
Sum of electronic and thermal Energies -968.127821 Eh
Sum of electronic and thermal Enthalpies -968.126877 Eh
Sum of electronic and thermal Free Energies -968.196642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3316 6.1860 0.1769 10.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0194 -85.6777 -121.9048 6.6213 -0.3388 -1.2922

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