GENERAL INFO

Title: 000105738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -859.986460320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4224 -1.2063 1.2933 2.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7233 -72.0761 -109.0989 -8.9323 6.9183 -9.1242

JOB |

Energies

Energy Value Units
SCF Done: -859.986426941 Eh
Zero-point correction 0.344079 Eh
Thermal correction to Energy 0.365501 Eh
Thermal correction to Enthalpy 0.366445 Eh
Thermal correction to Gibbs Free Energy 0.293662 Eh
Sum of electronic and zero-point Energies -859.642348 Eh
Sum of electronic and thermal Energies -859.620926 Eh
Sum of electronic and thermal Enthalpies -859.619982 Eh
Sum of electronic and thermal Free Energies -859.692765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5869 1.3258 -0.0018 1.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7084 -74.7633 -112.0641 9.7658 1.7040 1.0320

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