GENERAL INFO

Title: 000202246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -842.217343044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4733 -0.4364 3.3751 4.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3220 -105.8458 -124.8403 0.7392 5.3542 4.6286

JOB |

Energies

Energy Value Units
SCF Done: -842.217250792 Eh
Zero-point correction 0.312844 Eh
Thermal correction to Energy 0.329565 Eh
Thermal correction to Enthalpy 0.330509 Eh
Thermal correction to Gibbs Free Energy 0.266702 Eh
Sum of electronic and zero-point Energies -841.904407 Eh
Sum of electronic and thermal Energies -841.887686 Eh
Sum of electronic and thermal Enthalpies -841.886742 Eh
Sum of electronic and thermal Free Energies -841.950549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4346 0.2635 -3.4212 4.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3260 -105.4130 -125.2679 -1.9275 -5.4253 3.3823

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