GENERAL INFO

Title: 000066271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39571
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: -854.822172838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2289 3.7637 0.4044 4.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6917 -100.2755 -114.0677 5.2109 2.1955 -1.7365

JOB |

Energies

Energy Value Units
SCF Done: -854.822167567 Eh
Zero-point correction 0.242843 Eh
Thermal correction to Energy 0.260139 Eh
Thermal correction to Enthalpy 0.261083 Eh
Thermal correction to Gibbs Free Energy 0.194722 Eh
Sum of electronic and zero-point Energies -854.579325 Eh
Sum of electronic and thermal Energies -854.562029 Eh
Sum of electronic and thermal Enthalpies -854.561084 Eh
Sum of electronic and thermal Free Energies -854.627446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2128 3.7819 0.3612 4.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8429 -100.7189 -113.9884 5.5298 1.9446 -1.7438

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