GENERAL INFO

Title: 000059193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -976.244717529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0813 1.2174 -3.0868 3.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5703 -120.7056 -131.3066 5.9502 -12.0004 2.4964

JOB |

Energies

Energy Value Units
SCF Done: -976.244677153 Eh
Zero-point correction 0.314134 Eh
Thermal correction to Energy 0.333984 Eh
Thermal correction to Enthalpy 0.334928 Eh
Thermal correction to Gibbs Free Energy 0.261645 Eh
Sum of electronic and zero-point Energies -975.930544 Eh
Sum of electronic and thermal Energies -975.910693 Eh
Sum of electronic and thermal Enthalpies -975.909749 Eh
Sum of electronic and thermal Free Energies -975.983033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3003 -1.1838 -2.9408 3.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8855 -122.2889 -128.2386 7.5802 11.3443 -2.3245

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