GENERAL INFO

Title: 000108225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1129.64295043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2222 4.7772 2.0893 5.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9907 -158.1371 -148.3370 -5.4814 -15.2691 -1.9627

JOB |

Energies

Energy Value Units
SCF Done: -1129.64287917 Eh
Zero-point correction 0.444235 Eh
Thermal correction to Energy 0.468826 Eh
Thermal correction to Enthalpy 0.469770 Eh
Thermal correction to Gibbs Free Energy 0.389716 Eh
Sum of electronic and zero-point Energies -1129.198644 Eh
Sum of electronic and thermal Energies -1129.174053 Eh
Sum of electronic and thermal Enthalpies -1129.173109 Eh
Sum of electronic and thermal Free Energies -1129.253164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4872 -3.0951 4.1100 5.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4312 -153.8672 -152.1231 0.6788 15.8385 3.5124

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