GENERAL INFO

Title: 000042548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.07024939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2817 0.5049 0.3440 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5474 -142.5923 -157.1146 -0.8092 -2.7086 1.1291

JOB |

Energies

Energy Value Units
SCF Done: -1058.07025655 Eh
Zero-point correction 0.502926 Eh
Thermal correction to Energy 0.530885 Eh
Thermal correction to Enthalpy 0.531829 Eh
Thermal correction to Gibbs Free Energy 0.440860 Eh
Sum of electronic and zero-point Energies -1057.567331 Eh
Sum of electronic and thermal Energies -1057.539371 Eh
Sum of electronic and thermal Enthalpies -1057.538427 Eh
Sum of electronic and thermal Free Energies -1057.629396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2693 0.5747 0.3156 2.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0615 -142.5732 -157.1989 -0.4644 -2.4621 0.8775

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