GENERAL INFO

Title: 000063933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 2
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: -854.869314266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9072 0.2615 -2.3665 2.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2083 -109.8185 -115.0038 2.4474 -9.9829 0.3446

JOB |

Energies

Energy Value Units
SCF Done: -854.869322240 Eh
Zero-point correction 0.244270 Eh
Thermal correction to Energy 0.260827 Eh
Thermal correction to Enthalpy 0.261771 Eh
Thermal correction to Gibbs Free Energy 0.199308 Eh
Sum of electronic and zero-point Energies -854.625053 Eh
Sum of electronic and thermal Energies -854.608495 Eh
Sum of electronic and thermal Enthalpies -854.607551 Eh
Sum of electronic and thermal Free Energies -854.670015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9455 -0.1573 -2.3608 2.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3953 -109.8602 -114.0633 1.5892 10.2612 -0.2191

Report data Creative Commons License
This HTML file Creative Commons License