GENERAL INFO

Title: 000200093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -827.576306375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6404 1.0941 -0.7787 2.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1394 -119.1875 -116.4729 -6.8290 -2.0613 -1.0213

JOB |

Energies

Energy Value Units
SCF Done: -827.576235974 Eh
Zero-point correction 0.358507 Eh
Thermal correction to Energy 0.377292 Eh
Thermal correction to Enthalpy 0.378236 Eh
Thermal correction to Gibbs Free Energy 0.308890 Eh
Sum of electronic and zero-point Energies -827.217729 Eh
Sum of electronic and thermal Energies -827.198944 Eh
Sum of electronic and thermal Enthalpies -827.198000 Eh
Sum of electronic and thermal Free Energies -827.267346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6772 1.1374 -0.5618 2.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1773 -119.3925 -116.9782 -7.3896 -0.6846 -1.2662

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