GENERAL INFO

Title: 000042301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 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: -751.242287956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3834 2.6646 0.4172 2.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6794 -112.9305 -104.9596 0.1471 -2.0061 -5.3656

JOB |

Energies

Energy Value Units
SCF Done: -751.242215144 Eh
Zero-point correction 0.336580 Eh
Thermal correction to Energy 0.351815 Eh
Thermal correction to Enthalpy 0.352760 Eh
Thermal correction to Gibbs Free Energy 0.295103 Eh
Sum of electronic and zero-point Energies -750.905635 Eh
Sum of electronic and thermal Energies -750.890400 Eh
Sum of electronic and thermal Enthalpies -750.889456 Eh
Sum of electronic and thermal Free Energies -750.947112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4305 -2.6178 -0.6217 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6874 -111.9721 -105.9705 -0.8534 1.7455 -5.9464

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