GENERAL INFO

Title: 000043722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 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: -763.671717016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2300 3.7226 1.6866 4.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7533 -105.9726 -107.0395 -4.5321 -1.9907 -10.9942

JOB |

Energies

Energy Value Units
SCF Done: -763.671668239 Eh
Zero-point correction 0.251051 Eh
Thermal correction to Energy 0.267787 Eh
Thermal correction to Enthalpy 0.268731 Eh
Thermal correction to Gibbs Free Energy 0.205940 Eh
Sum of electronic and zero-point Energies -763.420617 Eh
Sum of electronic and thermal Energies -763.403881 Eh
Sum of electronic and thermal Enthalpies -763.402937 Eh
Sum of electronic and thermal Free Energies -763.465728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3935 -3.4009 -2.1709 4.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6004 -102.5270 -110.7985 3.2392 0.1014 -10.6226

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