GENERAL INFO

Title: 000046008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 3 O 3
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: -935.216327481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8816 -5.6726 -2.0968 12.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2831 -82.7734 -102.9194 -17.6736 2.9341 11.2155

JOB |

Energies

Energy Value Units
SCF Done: -935.216305660 Eh
Zero-point correction 0.351520 Eh
Thermal correction to Energy 0.373215 Eh
Thermal correction to Enthalpy 0.374159 Eh
Thermal correction to Gibbs Free Energy 0.299550 Eh
Sum of electronic and zero-point Energies -934.864785 Eh
Sum of electronic and thermal Energies -934.843090 Eh
Sum of electronic and thermal Enthalpies -934.842146 Eh
Sum of electronic and thermal Free Energies -934.916755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8824 5.5496 -0.4080 12.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3120 -79.2486 -107.5794 -14.7158 -7.9008 -3.1192

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