GENERAL INFO

Title: 000005272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 3 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: -1131.99049274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0283 -5.7035 0.0137 5.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1945 -157.3221 -151.3532 0.8531 -0.7928 12.5131

JOB |

Energies

Energy Value Units
SCF Done: -1131.99036780 Eh
Zero-point correction 0.487182 Eh
Thermal correction to Energy 0.513855 Eh
Thermal correction to Enthalpy 0.514799 Eh
Thermal correction to Gibbs Free Energy 0.425945 Eh
Sum of electronic and zero-point Energies -1131.503185 Eh
Sum of electronic and thermal Energies -1131.476513 Eh
Sum of electronic and thermal Enthalpies -1131.475568 Eh
Sum of electronic and thermal Free Energies -1131.564422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0577 5.4160 -0.1452 5.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2874 -157.7716 -151.9546 -0.4287 3.0295 12.2326

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