GENERAL INFO

Title: 000065768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38296
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: -857.075603243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6012 0.0611 -2.2932 4.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6660 -120.8310 -116.0338 9.5593 11.0004 3.9867

JOB |

Energies

Energy Value Units
SCF Done: -857.075618870 Eh
Zero-point correction 0.278166 Eh
Thermal correction to Energy 0.294883 Eh
Thermal correction to Enthalpy 0.295827 Eh
Thermal correction to Gibbs Free Energy 0.231117 Eh
Sum of electronic and zero-point Energies -856.797453 Eh
Sum of electronic and thermal Energies -856.780736 Eh
Sum of electronic and thermal Enthalpies -856.779792 Eh
Sum of electronic and thermal Free Energies -856.844502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7524 0.0394 -2.0380 4.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2784 -120.3816 -116.8832 10.3067 9.9362 3.4430

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