GENERAL INFO

Title: 000200762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119957
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: -800.838080386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0945 -5.1551 2.0988 6.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2588 -110.3138 -102.2106 -2.5290 1.2071 -1.6366

JOB |

Energies

Energy Value Units
SCF Done: -800.838037642 Eh
Zero-point correction 0.253157 Eh
Thermal correction to Energy 0.268803 Eh
Thermal correction to Enthalpy 0.269747 Eh
Thermal correction to Gibbs Free Energy 0.206799 Eh
Sum of electronic and zero-point Energies -800.584880 Eh
Sum of electronic and thermal Energies -800.569235 Eh
Sum of electronic and thermal Enthalpies -800.568290 Eh
Sum of electronic and thermal Free Energies -800.631239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6320 -4.8689 1.9130 6.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1595 -102.8219 -107.3776 3.0641 -2.8447 2.7079

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