GENERAL INFO

Title: 000128964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -894.135609814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9930 -2.5093 1.8121 13.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4065 -126.7855 -115.6833 -2.2711 3.0902 1.9817

JOB |

Energies

Energy Value Units
SCF Done: -894.135551126 Eh
Zero-point correction 0.273087 Eh
Thermal correction to Energy 0.291416 Eh
Thermal correction to Enthalpy 0.292361 Eh
Thermal correction to Gibbs Free Energy 0.225476 Eh
Sum of electronic and zero-point Energies -893.862465 Eh
Sum of electronic and thermal Energies -893.844135 Eh
Sum of electronic and thermal Enthalpies -893.843191 Eh
Sum of electronic and thermal Free Energies -893.910075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9736 3.1584 -0.3206 13.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6824 -123.5156 -119.1738 -3.8256 1.5575 5.9051

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