GENERAL INFO

Title: 000014148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 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: -800.823134130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3329 2.6734 0.4754 4.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2849 -107.8699 -101.4972 -8.6961 -0.3865 -2.4671

JOB |

Energies

Energy Value Units
SCF Done: -800.823195718 Eh
Zero-point correction 0.251696 Eh
Thermal correction to Energy 0.267787 Eh
Thermal correction to Enthalpy 0.268732 Eh
Thermal correction to Gibbs Free Energy 0.206079 Eh
Sum of electronic and zero-point Energies -800.571500 Eh
Sum of electronic and thermal Energies -800.555408 Eh
Sum of electronic and thermal Enthalpies -800.554464 Eh
Sum of electronic and thermal Free Energies -800.617117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3840 -2.6504 0.0136 4.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7052 -107.5472 -101.1218 -8.8631 0.2941 1.2552

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