GENERAL INFO

Title: 000052096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34132
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: -725.670103368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0193 -3.8231 0.9921 3.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5594 -96.8591 -109.1106 -10.3352 -12.1457 -2.4572

JOB |

Energies

Energy Value Units
SCF Done: -725.670103940 Eh
Zero-point correction 0.248227 Eh
Thermal correction to Energy 0.263313 Eh
Thermal correction to Enthalpy 0.264257 Eh
Thermal correction to Gibbs Free Energy 0.203391 Eh
Sum of electronic and zero-point Energies -725.421877 Eh
Sum of electronic and thermal Energies -725.406791 Eh
Sum of electronic and thermal Enthalpies -725.405847 Eh
Sum of electronic and thermal Free Energies -725.466713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5226 -0.4696 3.8868 3.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7922 -109.9139 -99.1213 -14.4227 2.6052 -0.2796

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