GENERAL INFO

Title: 000093567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 1
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: -725.598852512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6477 0.7120 1.6098 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4514 -103.4083 -96.0838 -0.2616 0.5167 3.9173

JOB |

Energies

Energy Value Units
SCF Done: -725.598864814 Eh
Zero-point correction 0.245263 Eh
Thermal correction to Energy 0.260087 Eh
Thermal correction to Enthalpy 0.261031 Eh
Thermal correction to Gibbs Free Energy 0.200210 Eh
Sum of electronic and zero-point Energies -725.353601 Eh
Sum of electronic and thermal Energies -725.338778 Eh
Sum of electronic and thermal Enthalpies -725.337834 Eh
Sum of electronic and thermal Free Energies -725.398654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6495 -1.7595 0.0096 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4738 -94.1343 -105.1002 -0.3632 -0.7745 0.0343

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