GENERAL INFO

Title: 000059349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 2 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: -1076.72868848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.2996 -1.4569 3.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0964 -145.1612 -157.2219 -0.0685 0.1414 5.6386

JOB |

Energies

Energy Value Units
SCF Done: -1076.72869715 Eh
Zero-point correction 0.468417 Eh
Thermal correction to Energy 0.496130 Eh
Thermal correction to Enthalpy 0.497074 Eh
Thermal correction to Gibbs Free Energy 0.405587 Eh
Sum of electronic and zero-point Energies -1076.260280 Eh
Sum of electronic and thermal Energies -1076.232567 Eh
Sum of electronic and thermal Enthalpies -1076.231623 Eh
Sum of electronic and thermal Free Energies -1076.323110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 3.6069 -0.0229 3.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0836 -143.6378 -159.4269 0.0064 -0.2594 0.3213

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