GENERAL INFO

Title: 000059158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -802.017987666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7084 0.3090 3.9559 5.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2337 -100.7423 -110.6018 -13.4957 9.8060 -0.9294

JOB |

Energies

Energy Value Units
SCF Done: -802.017965596 Eh
Zero-point correction 0.272294 Eh
Thermal correction to Energy 0.290596 Eh
Thermal correction to Enthalpy 0.291541 Eh
Thermal correction to Gibbs Free Energy 0.224688 Eh
Sum of electronic and zero-point Energies -801.745671 Eh
Sum of electronic and thermal Energies -801.727369 Eh
Sum of electronic and thermal Enthalpies -801.726425 Eh
Sum of electronic and thermal Free Energies -801.793277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3993 -0.4110 4.2153 5.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2547 -102.1333 -112.7574 -11.8144 -8.4605 0.2138

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