GENERAL INFO

Title: 000208615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -785.739809727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7045 2.0138 -0.5031 3.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4328 -112.8463 -108.5668 -4.1106 -3.9760 -0.7237

JOB |

Energies

Energy Value Units
SCF Done: -785.739771463 Eh
Zero-point correction 0.353771 Eh
Thermal correction to Energy 0.373143 Eh
Thermal correction to Enthalpy 0.374087 Eh
Thermal correction to Gibbs Free Energy 0.303449 Eh
Sum of electronic and zero-point Energies -785.386001 Eh
Sum of electronic and thermal Energies -785.366628 Eh
Sum of electronic and thermal Enthalpies -785.365684 Eh
Sum of electronic and thermal Free Energies -785.436322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6878 1.8083 -1.0620 3.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4270 -110.3491 -111.9286 1.6352 -4.9004 2.3834

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