GENERAL INFO

Title: 000052389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -843.333507054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 3.8609 -0.0015 3.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5201 -147.8344 -113.5108 -0.0064 -0.0077 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -843.333507054 Eh
Zero-point correction 0.330824 Eh
Thermal correction to Energy 0.349855 Eh
Thermal correction to Enthalpy 0.350799 Eh
Thermal correction to Gibbs Free Energy 0.283735 Eh
Sum of electronic and zero-point Energies -843.002683 Eh
Sum of electronic and thermal Energies -842.983652 Eh
Sum of electronic and thermal Enthalpies -842.982708 Eh
Sum of electronic and thermal Free Energies -843.049773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -3.8609 0.0015 3.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5201 -148.8261 -113.5108 0.0046 0.0077 0.0067

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