GENERAL INFO

Title: 000055421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 3 O 3
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: -1244.00648592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7918 -4.9961 -0.6374 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5534 -158.8020 -171.3946 41.4000 -14.7308 0.3057

JOB |

Energies

Energy Value Units
SCF Done: -1244.00641969 Eh
Zero-point correction 0.474835 Eh
Thermal correction to Energy 0.502669 Eh
Thermal correction to Enthalpy 0.503613 Eh
Thermal correction to Gibbs Free Energy 0.411903 Eh
Sum of electronic and zero-point Energies -1243.531585 Eh
Sum of electronic and thermal Energies -1243.503751 Eh
Sum of electronic and thermal Enthalpies -1243.502807 Eh
Sum of electronic and thermal Free Energies -1243.594517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7676 -4.9410 0.9957 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9483 -159.0429 -171.3702 -42.1958 -11.7566 -0.9620

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