GENERAL INFO

Title: 000034039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -981.372336944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.4159 4.9119 -1.0118 20.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
6.1740 -104.6087 -130.0326 -31.3209 -3.4157 0.9866

JOB |

Energies

Energy Value Units
SCF Done: -981.372246864 Eh
Zero-point correction 0.415043 Eh
Thermal correction to Energy 0.437823 Eh
Thermal correction to Enthalpy 0.438767 Eh
Thermal correction to Gibbs Free Energy 0.360798 Eh
Sum of electronic and zero-point Energies -980.957204 Eh
Sum of electronic and thermal Energies -980.934424 Eh
Sum of electronic and thermal Enthalpies -980.933480 Eh
Sum of electronic and thermal Free Energies -981.011449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7993 -0.6893 1.2446 18.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
4.3007 -112.5536 -129.9430 -7.2097 -1.9485 -1.6082

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