GENERAL INFO

Title: 000198933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -858.736288448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5314 -0.9294 0.6452 5.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9716 -92.6464 -95.7680 -7.5620 -13.6281 12.9706

JOB |

Energies

Energy Value Units
SCF Done: -858.736260744 Eh
Zero-point correction 0.322790 Eh
Thermal correction to Energy 0.342041 Eh
Thermal correction to Enthalpy 0.342985 Eh
Thermal correction to Gibbs Free Energy 0.273459 Eh
Sum of electronic and zero-point Energies -858.413471 Eh
Sum of electronic and thermal Energies -858.394220 Eh
Sum of electronic and thermal Enthalpies -858.393276 Eh
Sum of electronic and thermal Free Energies -858.462802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3030 0.2538 -2.2559 4.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9799 -82.1229 -105.9946 15.0621 -2.9361 2.6370

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