GENERAL INFO

Title: 000090804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60451
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: -800.789474283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4522 -1.1370 0.2394 4.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3865 -110.7631 -106.6868 11.9675 -0.6970 -0.1254

JOB |

Energies

Energy Value Units
SCF Done: -800.789462984 Eh
Zero-point correction 0.250305 Eh
Thermal correction to Energy 0.267323 Eh
Thermal correction to Enthalpy 0.268268 Eh
Thermal correction to Gibbs Free Energy 0.204611 Eh
Sum of electronic and zero-point Energies -800.539158 Eh
Sum of electronic and thermal Energies -800.522140 Eh
Sum of electronic and thermal Enthalpies -800.521195 Eh
Sum of electronic and thermal Free Energies -800.584852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4355 -1.1688 0.3644 4.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1161 -110.9939 -106.7605 11.3043 -2.0191 0.3994

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