GENERAL INFO

Title: 000208524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 1 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: -949.095307821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4005 -0.2752 -0.8639 8.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0317 -120.4030 -121.7260 -2.3427 -0.6814 -3.8801

JOB |

Energies

Energy Value Units
SCF Done: -949.095178288 Eh
Zero-point correction 0.512629 Eh
Thermal correction to Energy 0.535638 Eh
Thermal correction to Enthalpy 0.536583 Eh
Thermal correction to Gibbs Free Energy 0.461042 Eh
Sum of electronic and zero-point Energies -948.582549 Eh
Sum of electronic and thermal Energies -948.559540 Eh
Sum of electronic and thermal Enthalpies -948.558596 Eh
Sum of electronic and thermal Free Energies -948.634136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7423 -1.8191 0.8200 7.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3693 -116.4236 -124.9275 -5.2591 0.2029 -0.7870

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