GENERAL INFO

Title: 000156890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95319
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: -854.863307397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1600 -6.3109 -3.8596 7.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1766 -101.1683 -112.9584 3.8431 -8.5546 -2.4515

JOB |

Energies

Energy Value Units
SCF Done: -854.863313916 Eh
Zero-point correction 0.245960 Eh
Thermal correction to Energy 0.262231 Eh
Thermal correction to Enthalpy 0.263175 Eh
Thermal correction to Gibbs Free Energy 0.201605 Eh
Sum of electronic and zero-point Energies -854.617354 Eh
Sum of electronic and thermal Energies -854.601083 Eh
Sum of electronic and thermal Enthalpies -854.600139 Eh
Sum of electronic and thermal Free Energies -854.661708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2786 -6.0824 4.1763 7.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1962 -100.8342 -114.1793 -3.0451 -9.0339 2.0595

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