GENERAL INFO

Title: 000287650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO
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: -750.047786293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1768 3.7063 -3.1710 5.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1827 -104.8019 -109.4968 -10.8736 2.7550 9.4276

JOB |

Energies

Energy Value Units
SCF Done: -750.047793562 Eh
Zero-point correction 0.308988 Eh
Thermal correction to Energy 0.326261 Eh
Thermal correction to Enthalpy 0.327205 Eh
Thermal correction to Gibbs Free Energy 0.261911 Eh
Sum of electronic and zero-point Energies -749.738806 Eh
Sum of electronic and thermal Energies -749.721533 Eh
Sum of electronic and thermal Enthalpies -749.720589 Eh
Sum of electronic and thermal Free Energies -749.785883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1113 3.6459 -3.3031 5.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5857 -104.7218 -110.2318 -10.9610 3.0046 9.5456

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