GENERAL INFO

Title: 000136432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -725.612892134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6860 -0.2580 -0.0004 0.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2720 -79.3732 -107.9373 14.1579 -0.0029 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -725.612909416 Eh
Zero-point correction 0.246822 Eh
Thermal correction to Energy 0.261916 Eh
Thermal correction to Enthalpy 0.262860 Eh
Thermal correction to Gibbs Free Energy 0.203076 Eh
Sum of electronic and zero-point Energies -725.366088 Eh
Sum of electronic and thermal Energies -725.350994 Eh
Sum of electronic and thermal Enthalpies -725.350050 Eh
Sum of electronic and thermal Free Energies -725.409833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6796 -0.2745 0.0004 0.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6983 -80.0436 -107.9375 -14.4051 -0.0030 0.0002

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