GENERAL INFO

Title: 000065872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 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: -1133.24198936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3534 1.4528 0.9533 1.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6568 -152.3358 -158.2848 -11.2612 3.9921 -2.2467

JOB |

Energies

Energy Value Units
SCF Done: -1133.24198780 Eh
Zero-point correction 0.507877 Eh
Thermal correction to Energy 0.536191 Eh
Thermal correction to Enthalpy 0.537136 Eh
Thermal correction to Gibbs Free Energy 0.445122 Eh
Sum of electronic and zero-point Energies -1132.734111 Eh
Sum of electronic and thermal Energies -1132.705796 Eh
Sum of electronic and thermal Enthalpies -1132.704852 Eh
Sum of electronic and thermal Free Energies -1132.796866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3391 1.4144 -1.0147 1.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4274 -152.5492 -158.5269 11.3092 3.2977 1.9596

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