GENERAL INFO

Title: 000027794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3
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: -979.347495743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0519 -0.1586 0.0217 0.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8496 -130.2429 -151.4686 1.4718 0.0600 -2.4063

JOB |

Energies

Energy Value Units
SCF Done: -979.347488913 Eh
Zero-point correction 0.432452 Eh
Thermal correction to Energy 0.457243 Eh
Thermal correction to Enthalpy 0.458187 Eh
Thermal correction to Gibbs Free Energy 0.377912 Eh
Sum of electronic and zero-point Energies -978.915037 Eh
Sum of electronic and thermal Energies -978.890246 Eh
Sum of electronic and thermal Enthalpies -978.889302 Eh
Sum of electronic and thermal Free Energies -978.969577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0531 0.1584 -0.0200 0.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8286 -130.2132 -151.5222 -1.1379 0.4313 -2.1489

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