GENERAL INFO

Title: 000134253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 O 1
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: -857.042253941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9651 0.2308 0.2421 1.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9853 -107.6851 -121.9673 7.7759 -0.1989 -1.8880

JOB |

Energies

Energy Value Units
SCF Done: -857.042245442 Eh
Zero-point correction 0.275775 Eh
Thermal correction to Energy 0.293040 Eh
Thermal correction to Enthalpy 0.293985 Eh
Thermal correction to Gibbs Free Energy 0.229234 Eh
Sum of electronic and zero-point Energies -856.766471 Eh
Sum of electronic and thermal Energies -856.749205 Eh
Sum of electronic and thermal Enthalpies -856.748261 Eh
Sum of electronic and thermal Free Energies -856.813012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9684 -0.2125 0.2450 1.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6285 -107.7663 -122.0590 7.4552 0.1440 1.5321

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