GENERAL INFO

Title: 000013982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1188.81834892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3543 0.4910 -1.9954 2.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2552 -148.6488 -170.8784 0.6903 2.7135 -8.8878

JOB |

Energies

Energy Value Units
SCF Done: -1188.81815995 Eh
Zero-point correction 0.462632 Eh
Thermal correction to Energy 0.487053 Eh
Thermal correction to Enthalpy 0.487997 Eh
Thermal correction to Gibbs Free Energy 0.406389 Eh
Sum of electronic and zero-point Energies -1188.355527 Eh
Sum of electronic and thermal Energies -1188.331107 Eh
Sum of electronic and thermal Enthalpies -1188.330163 Eh
Sum of electronic and thermal Free Energies -1188.411771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3651 0.5585 -1.9759 2.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5598 -148.2665 -171.1234 0.4057 3.9132 -8.0308

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