GENERAL INFO

Title: 000060189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37335
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: -919.719662224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0889 2.0677 0.0095 2.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5851 -114.8318 -114.1524 0.9663 8.3736 0.4560

JOB |

Energies

Energy Value Units
SCF Done: -919.719644316 Eh
Zero-point correction 0.356968 Eh
Thermal correction to Energy 0.378839 Eh
Thermal correction to Enthalpy 0.379784 Eh
Thermal correction to Gibbs Free Energy 0.302698 Eh
Sum of electronic and zero-point Energies -919.362677 Eh
Sum of electronic and thermal Energies -919.340805 Eh
Sum of electronic and thermal Enthalpies -919.339861 Eh
Sum of electronic and thermal Free Energies -919.416946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -2.0698 0.0010 2.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8818 -115.3276 -112.8212 -0.0189 -10.0668 0.0762

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