GENERAL INFO

Title: 000209118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123079
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: -1188.72226767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 2.5298 -2.1558 3.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4664 -153.4035 -162.7850 14.9205 -5.8661 6.5229

JOB |

Energies

Energy Value Units
SCF Done: -1188.72227523 Eh
Zero-point correction 0.456705 Eh
Thermal correction to Energy 0.483736 Eh
Thermal correction to Enthalpy 0.484680 Eh
Thermal correction to Gibbs Free Energy 0.395615 Eh
Sum of electronic and zero-point Energies -1188.265570 Eh
Sum of electronic and thermal Energies -1188.238539 Eh
Sum of electronic and thermal Enthalpies -1188.237595 Eh
Sum of electronic and thermal Free Energies -1188.326660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6537 2.4246 2.2240 3.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1275 -151.1662 -162.7343 -14.2890 -6.5665 -5.1005

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