GENERAL INFO

Title: 000064430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -919.735772898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3552 0.9889 1.4877 2.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0184 -142.7164 -124.4643 -12.5319 2.4307 3.0381

JOB |

Energies

Energy Value Units
SCF Done: -919.735804581 Eh
Zero-point correction 0.363899 Eh
Thermal correction to Energy 0.381205 Eh
Thermal correction to Enthalpy 0.382149 Eh
Thermal correction to Gibbs Free Energy 0.317528 Eh
Sum of electronic and zero-point Energies -919.371905 Eh
Sum of electronic and thermal Energies -919.354600 Eh
Sum of electronic and thermal Enthalpies -919.353656 Eh
Sum of electronic and thermal Free Energies -919.418277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3634 -0.9959 -1.4755 2.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2178 -142.6375 -124.5466 12.5728 -2.3008 3.2133

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