GENERAL INFO

Title: 000047060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -918.930528227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7550 -3.2782 1.1182 15.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
2.6524 -102.7372 -110.2096 28.8375 -12.5941 -4.5536

JOB |

Energies

Energy Value Units
SCF Done: -918.930516266 Eh
Zero-point correction 0.349770 Eh
Thermal correction to Energy 0.370034 Eh
Thermal correction to Enthalpy 0.370978 Eh
Thermal correction to Gibbs Free Energy 0.297336 Eh
Sum of electronic and zero-point Energies -918.580746 Eh
Sum of electronic and thermal Energies -918.560482 Eh
Sum of electronic and thermal Enthalpies -918.559538 Eh
Sum of electronic and thermal Free Energies -918.633180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6368 -1.4898 0.7133 14.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
4.7998 -105.9387 -111.8067 -19.3962 8.0699 -1.6612

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