GENERAL INFO

Title: 000027232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -982.190660697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2652 -0.9059 -0.4501 2.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7661 -128.8830 -134.0481 -7.2625 1.0817 6.4205

JOB |

Energies

Energy Value Units
SCF Done: -982.190642656 Eh
Zero-point correction 0.424924 Eh
Thermal correction to Energy 0.448399 Eh
Thermal correction to Enthalpy 0.449343 Eh
Thermal correction to Gibbs Free Energy 0.368789 Eh
Sum of electronic and zero-point Energies -981.765719 Eh
Sum of electronic and thermal Energies -981.742244 Eh
Sum of electronic and thermal Enthalpies -981.741299 Eh
Sum of electronic and thermal Free Energies -981.821853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2650 0.9844 -0.2329 2.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9337 -125.8675 -137.1190 -6.5606 -2.2937 -4.3012

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