GENERAL INFO

Title: 000056593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -938.380018031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2668 -2.6922 0.5454 3.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3173 -120.3605 -119.9663 -10.8496 -18.0382 2.5188

JOB |

Energies

Energy Value Units
SCF Done: -938.380018921 Eh
Zero-point correction 0.323101 Eh
Thermal correction to Energy 0.342575 Eh
Thermal correction to Enthalpy 0.343519 Eh
Thermal correction to Gibbs Free Energy 0.275035 Eh
Sum of electronic and zero-point Energies -938.056918 Eh
Sum of electronic and thermal Energies -938.037444 Eh
Sum of electronic and thermal Enthalpies -938.036500 Eh
Sum of electronic and thermal Free Energies -938.104984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2139 2.7134 -0.5604 3.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1640 -121.1256 -120.7025 10.8244 17.6130 1.9861

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