GENERAL INFO

Title: 000162035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 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: -992.470695275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9868 -0.9804 -0.2655 5.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2266 -125.5724 -123.5816 -8.5415 3.3642 -1.1868

JOB |

Energies

Energy Value Units
SCF Done: -992.470661752 Eh
Zero-point correction 0.318452 Eh
Thermal correction to Energy 0.338488 Eh
Thermal correction to Enthalpy 0.339432 Eh
Thermal correction to Gibbs Free Energy 0.264682 Eh
Sum of electronic and zero-point Energies -992.152209 Eh
Sum of electronic and thermal Energies -992.132174 Eh
Sum of electronic and thermal Enthalpies -992.131230 Eh
Sum of electronic and thermal Free Energies -992.205979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9712 0.9982 -0.4419 5.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2173 -125.3230 -123.6021 -8.1067 -2.5023 1.4176

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