GENERAL INFO

Title: 000047277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 2 O 1
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: -1000.78745070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4252 -0.1273 -1.7994 9.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4846 -122.8934 -118.7354 5.2534 12.7834 5.3204

JOB |

Energies

Energy Value Units
SCF Done: -1000.78739237 Eh
Zero-point correction 0.457587 Eh
Thermal correction to Energy 0.482022 Eh
Thermal correction to Enthalpy 0.482967 Eh
Thermal correction to Gibbs Free Energy 0.403702 Eh
Sum of electronic and zero-point Energies -1000.329805 Eh
Sum of electronic and thermal Energies -1000.305370 Eh
Sum of electronic and thermal Enthalpies -1000.304426 Eh
Sum of electronic and thermal Free Energies -1000.383690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0936 0.8722 -2.3889 8.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7966 -123.2083 -117.2950 0.7167 15.0333 4.0883

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