GENERAL INFO

Title: 000177934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1245.21565080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7032 -0.7561 0.6541 8.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3788 -157.8695 -160.8765 16.5751 -2.6044 -5.1277

JOB |

Energies

Energy Value Units
SCF Done: -1245.21561787 Eh
Zero-point correction 0.494063 Eh
Thermal correction to Energy 0.524269 Eh
Thermal correction to Enthalpy 0.525213 Eh
Thermal correction to Gibbs Free Energy 0.427584 Eh
Sum of electronic and zero-point Energies -1244.721555 Eh
Sum of electronic and thermal Energies -1244.691349 Eh
Sum of electronic and thermal Enthalpies -1244.690405 Eh
Sum of electronic and thermal Free Energies -1244.788034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6522 -1.1983 -0.6805 8.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2021 -154.7154 -163.1794 -13.6870 3.2476 4.1451

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