GENERAL INFO

Title: 000133065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1022.63188738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3918 0.1351 -1.6453 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8314 -144.4715 -139.1514 -1.0140 -4.6585 1.5171

JOB |

Energies

Energy Value Units
SCF Done: -1022.63185578 Eh
Zero-point correction 0.479931 Eh
Thermal correction to Energy 0.501152 Eh
Thermal correction to Enthalpy 0.502096 Eh
Thermal correction to Gibbs Free Energy 0.429778 Eh
Sum of electronic and zero-point Energies -1022.151925 Eh
Sum of electronic and thermal Energies -1022.130704 Eh
Sum of electronic and thermal Enthalpies -1022.129760 Eh
Sum of electronic and thermal Free Energies -1022.202078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3901 0.2965 1.6271 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0335 -144.6342 -139.0583 0.8052 -4.8785 -0.9642

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