GENERAL INFO

Title: 000057345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36002
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: -919.719525173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9067 0.6640 -1.6217 5.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8190 -116.1455 -122.9142 -1.2414 2.1375 -2.1335

JOB |

Energies

Energy Value Units
SCF Done: -919.719494655 Eh
Zero-point correction 0.357523 Eh
Thermal correction to Energy 0.378506 Eh
Thermal correction to Enthalpy 0.379450 Eh
Thermal correction to Gibbs Free Energy 0.305366 Eh
Sum of electronic and zero-point Energies -919.361972 Eh
Sum of electronic and thermal Energies -919.340989 Eh
Sum of electronic and thermal Enthalpies -919.340045 Eh
Sum of electronic and thermal Free Energies -919.414129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8775 0.7010 -1.6926 5.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0818 -116.1625 -122.9082 -0.8070 1.3808 -1.9377

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