GENERAL INFO

Title: 000064198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -864.484554917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6718 -3.1030 0.0210 4.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8073 -118.0591 -119.1662 14.3588 -0.0950 -0.0216

JOB |

Energies

Energy Value Units
SCF Done: -864.484555831 Eh
Zero-point correction 0.347159 Eh
Thermal correction to Energy 0.362608 Eh
Thermal correction to Enthalpy 0.363553 Eh
Thermal correction to Gibbs Free Energy 0.303911 Eh
Sum of electronic and zero-point Energies -864.137397 Eh
Sum of electronic and thermal Energies -864.121947 Eh
Sum of electronic and thermal Enthalpies -864.121003 Eh
Sum of electronic and thermal Free Energies -864.180645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6753 3.0988 -0.0050 4.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7083 -118.0326 -119.1664 -14.7143 0.0166 -0.0058

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