GENERAL INFO

Title: 000151672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -891.790872979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9550 -0.5868 -0.5351 1.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4241 -117.2827 -117.8640 3.7191 3.9922 3.2188

JOB |

Energies

Energy Value Units
SCF Done: -891.790923495 Eh
Zero-point correction 0.231209 Eh
Thermal correction to Energy 0.246962 Eh
Thermal correction to Enthalpy 0.247906 Eh
Thermal correction to Gibbs Free Energy 0.188045 Eh
Sum of electronic and zero-point Energies -891.559714 Eh
Sum of electronic and thermal Energies -891.543962 Eh
Sum of electronic and thermal Enthalpies -891.543018 Eh
Sum of electronic and thermal Free Energies -891.602879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9506 -0.7994 0.0047 1.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4417 -114.3480 -120.8090 5.2362 0.0788 -0.0162

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