GENERAL INFO

Title: 000163810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100883
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: -844.598203831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2531 1.1222 1.2696 5.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3279 -115.2655 -110.0662 9.9577 6.0165 -6.8212

JOB |

Energies

Energy Value Units
SCF Done: -844.598132485 Eh
Zero-point correction 0.357667 Eh
Thermal correction to Energy 0.375002 Eh
Thermal correction to Enthalpy 0.375946 Eh
Thermal correction to Gibbs Free Energy 0.314458 Eh
Sum of electronic and zero-point Energies -844.240466 Eh
Sum of electronic and thermal Energies -844.223131 Eh
Sum of electronic and thermal Enthalpies -844.222187 Eh
Sum of electronic and thermal Free Energies -844.283674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3700 0.9751 0.8249 5.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7226 -114.0736 -108.0051 -4.6730 -4.4129 3.8802

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