GENERAL INFO

Title: 000154755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -938.201174996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6930 1.3594 -0.3820 1.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9746 -112.7381 -136.8857 1.3696 -6.5081 -0.8963

JOB |

Energies

Energy Value Units
SCF Done: -938.201162840 Eh
Zero-point correction 0.309115 Eh
Thermal correction to Energy 0.327937 Eh
Thermal correction to Enthalpy 0.328881 Eh
Thermal correction to Gibbs Free Energy 0.263107 Eh
Sum of electronic and zero-point Energies -937.892048 Eh
Sum of electronic and thermal Energies -937.873226 Eh
Sum of electronic and thermal Enthalpies -937.872282 Eh
Sum of electronic and thermal Free Energies -937.938056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6792 1.3631 0.3936 1.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1263 -112.8119 -137.0006 -1.6200 -6.3642 0.9108

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