GENERAL INFO

Title: 000027149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -826.774430470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1632 1.0248 -0.7218 1.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7386 -93.2352 -110.6759 7.7015 -4.1972 0.9542

JOB |

Energies

Energy Value Units
SCF Done: -826.774444530 Eh
Zero-point correction 0.347928 Eh
Thermal correction to Energy 0.367943 Eh
Thermal correction to Enthalpy 0.368887 Eh
Thermal correction to Gibbs Free Energy 0.297685 Eh
Sum of electronic and zero-point Energies -826.426516 Eh
Sum of electronic and thermal Energies -826.406502 Eh
Sum of electronic and thermal Enthalpies -826.405558 Eh
Sum of electronic and thermal Free Energies -826.476760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4003 -1.1551 0.8711 1.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6768 -93.1717 -110.6654 -6.9619 4.9124 -0.5430

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