GENERAL INFO

Title: 000288527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O
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: -843.415622920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8705 -0.1189 1.1913 5.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3335 -112.7800 -107.0675 3.1858 -17.7804 -5.3002

JOB |

Energies

Energy Value Units
SCF Done: -843.415662611 Eh
Zero-point correction 0.333614 Eh
Thermal correction to Energy 0.352065 Eh
Thermal correction to Enthalpy 0.353009 Eh
Thermal correction to Gibbs Free Energy 0.284606 Eh
Sum of electronic and zero-point Energies -843.082049 Eh
Sum of electronic and thermal Energies -843.063598 Eh
Sum of electronic and thermal Enthalpies -843.062654 Eh
Sum of electronic and thermal Free Energies -843.131057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7843 1.5260 0.3213 5.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2465 -107.8752 -113.9430 20.1592 0.6611 -5.3573

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