GENERAL INFO

Title: 000132233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 5 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: -1129.34422098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2615 2.0554 0.0132 3.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2344 -164.9408 -150.7964 -13.3649 3.2518 0.9401

JOB |

Energies

Energy Value Units
SCF Done: -1129.34422153 Eh
Zero-point correction 0.509393 Eh
Thermal correction to Energy 0.536302 Eh
Thermal correction to Enthalpy 0.537246 Eh
Thermal correction to Gibbs Free Energy 0.450440 Eh
Sum of electronic and zero-point Energies -1128.834828 Eh
Sum of electronic and thermal Energies -1128.807919 Eh
Sum of electronic and thermal Enthalpies -1128.806975 Eh
Sum of electronic and thermal Free Energies -1128.893781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2482 -2.0695 -0.0488 3.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3582 -165.1498 -150.8495 -13.4697 -3.6500 -1.4190

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