GENERAL INFO

Title: 000132178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74846
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: -800.791246197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1368 2.8438 1.5056 3.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0664 -103.0630 -105.0174 12.7687 1.2792 -3.9227

JOB |

Energies

Energy Value Units
SCF Done: -800.791248324 Eh
Zero-point correction 0.250087 Eh
Thermal correction to Energy 0.266301 Eh
Thermal correction to Enthalpy 0.267245 Eh
Thermal correction to Gibbs Free Energy 0.205819 Eh
Sum of electronic and zero-point Energies -800.541161 Eh
Sum of electronic and thermal Energies -800.524947 Eh
Sum of electronic and thermal Enthalpies -800.524003 Eh
Sum of electronic and thermal Free Energies -800.585430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1092 -2.8850 1.4271 3.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6233 -103.8277 -104.7591 12.5449 -1.0190 3.7675

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