GENERAL INFO

Title: 000008426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8719
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: -800.824333735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0965 3.6145 -0.0397 5.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8968 -93.5522 -110.9339 -1.1019 0.8670 5.3556

JOB |

Energies

Energy Value Units
SCF Done: -800.824319085 Eh
Zero-point correction 0.252925 Eh
Thermal correction to Energy 0.269188 Eh
Thermal correction to Enthalpy 0.270132 Eh
Thermal correction to Gibbs Free Energy 0.208233 Eh
Sum of electronic and zero-point Energies -800.571394 Eh
Sum of electronic and thermal Energies -800.555131 Eh
Sum of electronic and thermal Enthalpies -800.554187 Eh
Sum of electronic and thermal Free Energies -800.616086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0449 -3.5949 -0.7514 5.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0475 -91.5726 -112.1922 -0.8757 -0.2000 -1.8150

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