GENERAL INFO

Title: 000002487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/226
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: -1021.43164878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4955 1.4989 -0.5634 2.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1638 -142.7479 -140.3011 -10.5246 7.9500 -2.7443

JOB |

Energies

Energy Value Units
SCF Done: -1021.43153180 Eh
Zero-point correction 0.458104 Eh
Thermal correction to Energy 0.479647 Eh
Thermal correction to Enthalpy 0.480592 Eh
Thermal correction to Gibbs Free Energy 0.408697 Eh
Sum of electronic and zero-point Energies -1020.973428 Eh
Sum of electronic and thermal Energies -1020.951884 Eh
Sum of electronic and thermal Enthalpies -1020.950940 Eh
Sum of electronic and thermal Free Energies -1021.022835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4528 1.5391 0.6346 2.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8470 -143.5713 -140.2793 10.6246 8.5037 2.3183

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