GENERAL INFO

Title: 000118468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -899.175640332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8097 -2.9860 1.7152 3.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4036 -111.7273 -123.4966 -2.5362 -0.0053 2.3353

JOB |

Energies

Energy Value Units
SCF Done: -899.175590070 Eh
Zero-point correction 0.293297 Eh
Thermal correction to Energy 0.312652 Eh
Thermal correction to Enthalpy 0.313596 Eh
Thermal correction to Gibbs Free Energy 0.241635 Eh
Sum of electronic and zero-point Energies -898.882293 Eh
Sum of electronic and thermal Energies -898.862938 Eh
Sum of electronic and thermal Enthalpies -898.861994 Eh
Sum of electronic and thermal Free Energies -898.933955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6736 -3.3098 1.1719 3.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7935 -112.8520 -122.0601 -1.8345 -1.0487 3.9228

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