GENERAL INFO

Title: 000021692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -878.107106379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7218 2.2093 0.1325 3.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3686 -118.4714 -117.8750 -2.4166 2.7545 -2.8083

JOB |

Energies

Energy Value Units
SCF Done: -878.107132314 Eh
Zero-point correction 0.288392 Eh
Thermal correction to Energy 0.304807 Eh
Thermal correction to Enthalpy 0.305751 Eh
Thermal correction to Gibbs Free Energy 0.244776 Eh
Sum of electronic and zero-point Energies -877.818741 Eh
Sum of electronic and thermal Energies -877.802326 Eh
Sum of electronic and thermal Enthalpies -877.801381 Eh
Sum of electronic and thermal Free Energies -877.862356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7145 -2.2111 -0.2213 3.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8256 -118.4927 -117.9549 2.2491 -3.0164 -2.8527

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