GENERAL INFO

Title: 000201572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -784.924385531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8934 1.1300 -3.1816 5.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1679 -81.8421 -104.3762 6.0173 5.9699 -4.3370

JOB |

Energies

Energy Value Units
SCF Done: -784.924379940 Eh
Zero-point correction 0.263376 Eh
Thermal correction to Energy 0.278303 Eh
Thermal correction to Enthalpy 0.279248 Eh
Thermal correction to Gibbs Free Energy 0.219346 Eh
Sum of electronic and zero-point Energies -784.661004 Eh
Sum of electronic and thermal Energies -784.646076 Eh
Sum of electronic and thermal Enthalpies -784.645132 Eh
Sum of electronic and thermal Free Energies -784.705034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9806 -1.3161 -3.0281 5.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6337 -81.4653 -105.2449 4.0945 -5.7389 2.0918

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