GENERAL INFO

Title: 000041934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 3
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: -975.316291685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3247 -1.0303 0.7086 4.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8854 -132.5061 -130.9563 9.9808 7.0806 2.0562

JOB |

Energies

Energy Value Units
SCF Done: -975.316335304 Eh
Zero-point correction 0.308982 Eh
Thermal correction to Energy 0.328297 Eh
Thermal correction to Enthalpy 0.329241 Eh
Thermal correction to Gibbs Free Energy 0.259957 Eh
Sum of electronic and zero-point Energies -975.007353 Eh
Sum of electronic and thermal Energies -974.988038 Eh
Sum of electronic and thermal Enthalpies -974.987094 Eh
Sum of electronic and thermal Free Energies -975.056379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3565 -0.6454 -0.9342 4.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1616 -130.4292 -132.0138 -13.3115 4.0933 -2.3465

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