GENERAL INFO

Title: 000004916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -956.853443023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8292 -2.4417 -2.2524 6.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1717 -112.2173 -129.9924 -23.4767 -5.8214 -6.0395

JOB |

Energies

Energy Value Units
SCF Done: -956.853449010 Eh
Zero-point correction 0.355253 Eh
Thermal correction to Energy 0.377069 Eh
Thermal correction to Enthalpy 0.378013 Eh
Thermal correction to Gibbs Free Energy 0.303783 Eh
Sum of electronic and zero-point Energies -956.498196 Eh
Sum of electronic and thermal Energies -956.476380 Eh
Sum of electronic and thermal Enthalpies -956.475436 Eh
Sum of electronic and thermal Free Energies -956.549666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7937 -2.5311 -2.2442 6.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7083 -113.0655 -129.9467 -24.5009 -6.3661 -5.5167

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