GENERAL INFO

Title: 000169400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -865.637307073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2664 1.2325 -0.3845 1.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6991 -118.5154 -122.3813 6.5869 -3.8766 0.5334

JOB |

Energies

Energy Value Units
SCF Done: -865.637354277 Eh
Zero-point correction 0.362930 Eh
Thermal correction to Energy 0.383167 Eh
Thermal correction to Enthalpy 0.384111 Eh
Thermal correction to Gibbs Free Energy 0.312664 Eh
Sum of electronic and zero-point Energies -865.274424 Eh
Sum of electronic and thermal Energies -865.254187 Eh
Sum of electronic and thermal Enthalpies -865.253243 Eh
Sum of electronic and thermal Free Energies -865.324690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 -1.1701 -0.5617 1.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4407 -118.8476 -122.3780 5.5747 5.0573 -0.0734

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