GENERAL INFO

Title: 000005711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2587
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: -784.539543663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5787 2.9110 3.6959 6.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7316 -105.7501 -108.8065 0.8443 0.7647 2.2282

JOB |

Energies

Energy Value Units
SCF Done: -784.539490271 Eh
Zero-point correction 0.332984 Eh
Thermal correction to Energy 0.350717 Eh
Thermal correction to Enthalpy 0.351661 Eh
Thermal correction to Gibbs Free Energy 0.285603 Eh
Sum of electronic and zero-point Energies -784.206506 Eh
Sum of electronic and thermal Energies -784.188773 Eh
Sum of electronic and thermal Enthalpies -784.187829 Eh
Sum of electronic and thermal Free Energies -784.253887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5853 3.4012 -3.2410 6.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8650 -109.1611 -105.4674 -0.3031 -0.4102 -1.7884

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