GENERAL INFO

Title: 000055658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36988
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: -800.817629829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3753 4.9124 1.7538 9.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4430 -108.8093 -106.9277 18.9631 -0.2326 -3.3425

JOB |

Energies

Energy Value Units
SCF Done: -800.817627743 Eh
Zero-point correction 0.252753 Eh
Thermal correction to Energy 0.268303 Eh
Thermal correction to Enthalpy 0.269247 Eh
Thermal correction to Gibbs Free Energy 0.208843 Eh
Sum of electronic and zero-point Energies -800.564875 Eh
Sum of electronic and thermal Energies -800.549325 Eh
Sum of electronic and thermal Enthalpies -800.548381 Eh
Sum of electronic and thermal Free Energies -800.608785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5369 4.5617 -1.9147 9.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5977 -107.3319 -107.0929 -19.7235 0.7007 3.3357

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