GENERAL INFO

Title: 000052776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33747
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: -840.999871981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9673 1.0580 2.3088 3.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4256 -114.8694 -106.9353 17.1413 11.5509 7.9978

JOB |

Energies

Energy Value Units
SCF Done: -840.999885099 Eh
Zero-point correction 0.287882 Eh
Thermal correction to Energy 0.304890 Eh
Thermal correction to Enthalpy 0.305835 Eh
Thermal correction to Gibbs Free Energy 0.240376 Eh
Sum of electronic and zero-point Energies -840.712003 Eh
Sum of electronic and thermal Energies -840.694995 Eh
Sum of electronic and thermal Enthalpies -840.694050 Eh
Sum of electronic and thermal Free Energies -840.759509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0359 2.4289 -0.5239 3.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5340 -101.6558 -120.0292 -18.8776 -6.8561 -2.2780

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