GENERAL INFO

Title: 000182750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 2
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: -860.923605414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0020 0.0643 0.9519 3.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8894 -125.9177 -110.3787 6.6335 -0.9477 -1.3023

JOB |

Energies

Energy Value Units
SCF Done: -860.923635697 Eh
Zero-point correction 0.274426 Eh
Thermal correction to Energy 0.291922 Eh
Thermal correction to Enthalpy 0.292866 Eh
Thermal correction to Gibbs Free Energy 0.227579 Eh
Sum of electronic and zero-point Energies -860.649210 Eh
Sum of electronic and thermal Energies -860.631714 Eh
Sum of electronic and thermal Enthalpies -860.630770 Eh
Sum of electronic and thermal Free Energies -860.696057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0164 -0.3804 0.8236 3.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2770 -121.5097 -114.9367 6.1098 1.6828 -7.2112

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