GENERAL INFO

Title: 000078442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53151
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: -938.221151483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2504 -5.5166 -0.1576 5.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3496 -118.9201 -134.2615 -9.9451 2.2265 -4.0799

JOB |

Energies

Energy Value Units
SCF Done: -938.221144720 Eh
Zero-point correction 0.310610 Eh
Thermal correction to Energy 0.329393 Eh
Thermal correction to Enthalpy 0.330337 Eh
Thermal correction to Gibbs Free Energy 0.262046 Eh
Sum of electronic and zero-point Energies -937.910534 Eh
Sum of electronic and thermal Energies -937.891752 Eh
Sum of electronic and thermal Enthalpies -937.890808 Eh
Sum of electronic and thermal Free Energies -937.959099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1254 5.5063 0.4313 5.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8149 -119.6733 -134.6462 9.4222 -1.3373 -2.9146

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