GENERAL INFO

Title: 000097552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -764.938156958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8035 -2.7745 1.6748 4.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6245 -102.5099 -108.0473 -6.6776 -5.7366 -2.3545

JOB |

Energies

Energy Value Units
SCF Done: -764.938166230 Eh
Zero-point correction 0.277569 Eh
Thermal correction to Energy 0.293703 Eh
Thermal correction to Enthalpy 0.294648 Eh
Thermal correction to Gibbs Free Energy 0.230339 Eh
Sum of electronic and zero-point Energies -764.660597 Eh
Sum of electronic and thermal Energies -764.644463 Eh
Sum of electronic and thermal Enthalpies -764.643519 Eh
Sum of electronic and thermal Free Energies -764.707827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8437 2.8281 -1.5094 4.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7691 -101.8838 -108.4462 6.2903 5.9441 -1.9966

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