GENERAL INFO

Title: 000122324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92017
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: -899.154246455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3704 -0.0938 0.2137 3.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4196 -115.4951 -117.1624 1.3531 -2.5882 8.5985

JOB |

Energies

Energy Value Units
SCF Done: -899.154243353 Eh
Zero-point correction 0.296545 Eh
Thermal correction to Energy 0.314658 Eh
Thermal correction to Enthalpy 0.315602 Eh
Thermal correction to Gibbs Free Energy 0.249371 Eh
Sum of electronic and zero-point Energies -898.857698 Eh
Sum of electronic and thermal Energies -898.839585 Eh
Sum of electronic and thermal Enthalpies -898.838641 Eh
Sum of electronic and thermal Free Energies -898.904873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3709 -0.0409 -0.2234 3.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8342 -115.2265 -117.4050 -1.5811 -2.7389 -8.5303

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