GENERAL INFO

Title: 000152799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 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: -933.310401581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7603 -1.5963 -1.3284 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9006 -124.0710 -112.4792 13.6840 4.0566 -13.1587

JOB |

Energies

Energy Value Units
SCF Done: -933.310418894 Eh
Zero-point correction 0.296588 Eh
Thermal correction to Energy 0.317416 Eh
Thermal correction to Enthalpy 0.318361 Eh
Thermal correction to Gibbs Free Energy 0.242608 Eh
Sum of electronic and zero-point Energies -933.013831 Eh
Sum of electronic and thermal Energies -932.993003 Eh
Sum of electronic and thermal Enthalpies -932.992058 Eh
Sum of electronic and thermal Free Energies -933.067811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6850 0.2810 -2.1197 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3351 -104.0083 -131.9571 3.7435 14.4916 -0.2269

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