GENERAL INFO

Title: 000059407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -784.455394078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3366 -0.6441 1.3259 1.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4184 -102.8727 -109.6614 4.3882 0.4430 4.6431

JOB |

Energies

Energy Value Units
SCF Done: -784.455364666 Eh
Zero-point correction 0.329025 Eh
Thermal correction to Energy 0.347784 Eh
Thermal correction to Enthalpy 0.348728 Eh
Thermal correction to Gibbs Free Energy 0.278520 Eh
Sum of electronic and zero-point Energies -784.126340 Eh
Sum of electronic and thermal Energies -784.107581 Eh
Sum of electronic and thermal Enthalpies -784.106637 Eh
Sum of electronic and thermal Free Energies -784.176845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3234 -1.2383 -0.8211 1.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7546 -108.6919 -103.9332 -3.2263 2.8284 -5.1553

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