GENERAL INFO

Title: 000006005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -862.082787167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6293 -0.5350 1.0299 3.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7068 -102.7306 -120.6832 -2.5729 -2.7980 -1.2468

JOB |

Energies

Energy Value Units
SCF Done: -862.082722136 Eh
Zero-point correction 0.299861 Eh
Thermal correction to Energy 0.316182 Eh
Thermal correction to Enthalpy 0.317126 Eh
Thermal correction to Gibbs Free Energy 0.257369 Eh
Sum of electronic and zero-point Energies -861.782861 Eh
Sum of electronic and thermal Energies -861.766541 Eh
Sum of electronic and thermal Enthalpies -861.765596 Eh
Sum of electronic and thermal Free Energies -861.825353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5857 0.6998 1.0826 3.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7907 -102.9257 -120.7122 -3.2755 2.5151 1.3110

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