GENERAL INFO

Title: 000022890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -881.637805933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6375 0.9858 -1.8263 2.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6629 -120.7382 -117.5082 3.5695 -8.6589 -1.6866

JOB |

Energies

Energy Value Units
SCF Done: -881.637829360 Eh
Zero-point correction 0.346254 Eh
Thermal correction to Energy 0.369180 Eh
Thermal correction to Enthalpy 0.370125 Eh
Thermal correction to Gibbs Free Energy 0.290329 Eh
Sum of electronic and zero-point Energies -881.291575 Eh
Sum of electronic and thermal Energies -881.268649 Eh
Sum of electronic and thermal Enthalpies -881.267705 Eh
Sum of electronic and thermal Free Energies -881.347500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5303 -0.9004 1.9032 2.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6610 -120.4686 -116.6143 -4.7263 9.3288 -2.1764

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