GENERAL INFO

Title: 000052774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -840.999434245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0355 -0.2450 -0.5195 6.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8565 -101.7358 -109.9904 -0.7800 -1.2895 -2.6762

JOB |

Energies

Energy Value Units
SCF Done: -840.999422996 Eh
Zero-point correction 0.287868 Eh
Thermal correction to Energy 0.304957 Eh
Thermal correction to Enthalpy 0.305901 Eh
Thermal correction to Gibbs Free Energy 0.240429 Eh
Sum of electronic and zero-point Energies -840.711555 Eh
Sum of electronic and thermal Energies -840.694466 Eh
Sum of electronic and thermal Enthalpies -840.693522 Eh
Sum of electronic and thermal Free Energies -840.758994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8612 1.5450 0.1196 6.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9319 -104.4537 -110.6201 11.7080 2.1068 -2.3340

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