GENERAL INFO

Title: 000002754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 5 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: -1200.94632121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6929 -4.0876 -1.5730 5.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9515 -146.0508 -157.7420 2.7151 4.6637 -10.2202

JOB |

Energies

Energy Value Units
SCF Done: -1200.94632206 Eh
Zero-point correction 0.450439 Eh
Thermal correction to Energy 0.475075 Eh
Thermal correction to Enthalpy 0.476020 Eh
Thermal correction to Gibbs Free Energy 0.393402 Eh
Sum of electronic and zero-point Energies -1200.495883 Eh
Sum of electronic and thermal Energies -1200.471247 Eh
Sum of electronic and thermal Enthalpies -1200.470302 Eh
Sum of electronic and thermal Free Energies -1200.552920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6824 4.0574 1.6727 5.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9352 -145.6179 -157.8799 -2.5209 -5.0503 -9.6443

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