GENERAL INFO

Title: 000058633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -730.433885954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3648 -4.3741 -1.0960 4.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1092 -101.9325 -106.1098 -3.9275 -0.0425 -1.3821

JOB |

Energies

Energy Value Units
SCF Done: -730.433861263 Eh
Zero-point correction 0.335170 Eh
Thermal correction to Energy 0.354015 Eh
Thermal correction to Enthalpy 0.354959 Eh
Thermal correction to Gibbs Free Energy 0.285281 Eh
Sum of electronic and zero-point Energies -730.098691 Eh
Sum of electronic and thermal Energies -730.079846 Eh
Sum of electronic and thermal Enthalpies -730.078902 Eh
Sum of electronic and thermal Free Energies -730.148581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2724 4.4737 -0.6178 4.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8505 -104.3321 -104.6197 2.7378 -1.2768 -2.2463

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