GENERAL INFO

Title: 000209961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122632
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: -933.406802254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0994 1.9862 -0.9116 3.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7218 -115.8103 -126.6617 20.9997 -13.4244 -8.1016

JOB |

Energies

Energy Value Units
SCF Done: -933.406837113 Eh
Zero-point correction 0.302079 Eh
Thermal correction to Energy 0.321511 Eh
Thermal correction to Enthalpy 0.322455 Eh
Thermal correction to Gibbs Free Energy 0.251266 Eh
Sum of electronic and zero-point Energies -933.104759 Eh
Sum of electronic and thermal Energies -933.085326 Eh
Sum of electronic and thermal Enthalpies -933.084382 Eh
Sum of electronic and thermal Free Energies -933.155571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9680 2.2804 0.3341 3.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1587 -106.7185 -130.4794 25.4906 0.4344 1.7467

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