GENERAL INFO

Title: 000028680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 O 1
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: -898.731349504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9521 4.1055 3.2802 5.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5624 -118.8429 -123.4236 -9.4661 3.9641 -1.8384

JOB |

Energies

Energy Value Units
SCF Done: -898.731367291 Eh
Zero-point correction 0.347888 Eh
Thermal correction to Energy 0.369334 Eh
Thermal correction to Enthalpy 0.370278 Eh
Thermal correction to Gibbs Free Energy 0.293980 Eh
Sum of electronic and zero-point Energies -898.383480 Eh
Sum of electronic and thermal Energies -898.362034 Eh
Sum of electronic and thermal Enthalpies -898.361089 Eh
Sum of electronic and thermal Free Energies -898.437387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8997 -4.2324 -3.1470 5.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3867 -118.8018 -123.6290 9.2091 -3.5365 -1.8529

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