GENERAL INFO

Title: 000202102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -806.501866822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5163 1.3868 2.1645 7.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6118 -111.5525 -115.8409 3.0650 -5.8111 -1.3088

JOB |

Energies

Energy Value Units
SCF Done: -806.501859864 Eh
Zero-point correction 0.344145 Eh
Thermal correction to Energy 0.365143 Eh
Thermal correction to Enthalpy 0.366087 Eh
Thermal correction to Gibbs Free Energy 0.293292 Eh
Sum of electronic and zero-point Energies -806.157715 Eh
Sum of electronic and thermal Energies -806.136717 Eh
Sum of electronic and thermal Enthalpies -806.135773 Eh
Sum of electronic and thermal Free Energies -806.208567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6551 -0.1797 2.1774 7.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9404 -112.0299 -115.5360 5.0122 -4.5262 1.0009

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