GENERAL INFO

Title: 000207753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123355
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: -841.012434652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9057 2.6140 -0.1050 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8269 -115.2079 -111.8328 7.6652 -0.4313 4.5712

JOB |

Energies

Energy Value Units
SCF Done: -841.012419459 Eh
Zero-point correction 0.287040 Eh
Thermal correction to Energy 0.304347 Eh
Thermal correction to Enthalpy 0.305292 Eh
Thermal correction to Gibbs Free Energy 0.239697 Eh
Sum of electronic and zero-point Energies -840.725380 Eh
Sum of electronic and thermal Energies -840.708072 Eh
Sum of electronic and thermal Enthalpies -840.707128 Eh
Sum of electronic and thermal Free Energies -840.772723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8886 -2.6288 -0.1858 3.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6346 -115.8002 -111.1314 -7.6091 -0.2379 4.0231

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