GENERAL INFO

Title: 000184949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -844.596927306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7866 -4.1317 2.5032 4.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4356 -131.0510 -118.0802 -9.7744 -0.6448 -3.3106

JOB |

Energies

Energy Value Units
SCF Done: -844.596958854 Eh
Zero-point correction 0.351562 Eh
Thermal correction to Energy 0.371627 Eh
Thermal correction to Enthalpy 0.372571 Eh
Thermal correction to Gibbs Free Energy 0.302060 Eh
Sum of electronic and zero-point Energies -844.245396 Eh
Sum of electronic and thermal Energies -844.225332 Eh
Sum of electronic and thermal Enthalpies -844.224388 Eh
Sum of electronic and thermal Free Energies -844.294898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1038 -4.0144 -2.5739 4.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4161 -129.9831 -118.1146 10.6948 -0.9321 2.3228

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