GENERAL INFO

Title: 000190064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -823.948258196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2234 3.1192 -0.7180 4.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8021 -118.9860 -107.6554 -12.2469 -3.2788 2.1168

JOB |

Energies

Energy Value Units
SCF Done: -823.948236228 Eh
Zero-point correction 0.289409 Eh
Thermal correction to Energy 0.306947 Eh
Thermal correction to Enthalpy 0.307891 Eh
Thermal correction to Gibbs Free Energy 0.240551 Eh
Sum of electronic and zero-point Energies -823.658827 Eh
Sum of electronic and thermal Energies -823.641290 Eh
Sum of electronic and thermal Enthalpies -823.640345 Eh
Sum of electronic and thermal Free Energies -823.707685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2774 -3.1079 -0.4852 4.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6531 -118.6570 -107.8254 -12.1924 3.5613 -1.2348

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