GENERAL INFO

Title: 000027359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1021.41770461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3673 0.4425 0.7109 0.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3980 -141.3760 -140.0898 0.2434 -12.4009 -8.9346

JOB |

Energies

Energy Value Units
SCF Done: -1021.41770201 Eh
Zero-point correction 0.450993 Eh
Thermal correction to Energy 0.475823 Eh
Thermal correction to Enthalpy 0.476767 Eh
Thermal correction to Gibbs Free Energy 0.394387 Eh
Sum of electronic and zero-point Energies -1020.966709 Eh
Sum of electronic and thermal Energies -1020.941879 Eh
Sum of electronic and thermal Enthalpies -1020.940935 Eh
Sum of electronic and thermal Free Energies -1021.023315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3505 -0.3158 0.7829 0.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4098 -138.7767 -143.6136 1.7183 11.7172 8.1226

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