GENERAL INFO

Title: 000288617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O
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: -806.525048415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3412 0.7526 -0.5974 2.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5710 -116.1892 -111.5521 -2.7486 0.4224 8.6625

JOB |

Energies

Energy Value Units
SCF Done: -806.525097317 Eh
Zero-point correction 0.353691 Eh
Thermal correction to Energy 0.370169 Eh
Thermal correction to Enthalpy 0.371113 Eh
Thermal correction to Gibbs Free Energy 0.309870 Eh
Sum of electronic and zero-point Energies -806.171406 Eh
Sum of electronic and thermal Energies -806.154929 Eh
Sum of electronic and thermal Enthalpies -806.153985 Eh
Sum of electronic and thermal Free Energies -806.215227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3050 0.7856 0.6881 2.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6096 -114.8142 -112.6941 3.0415 0.9520 -8.8105

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