GENERAL INFO

Title: 000153592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 3 O 1
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: -1090.19278020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4229 0.2166 -0.8512 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0628 -121.3778 -158.1594 -12.1832 1.2940 1.5797

JOB |

Energies

Energy Value Units
SCF Done: -1090.19275623 Eh
Zero-point correction 0.402789 Eh
Thermal correction to Energy 0.424985 Eh
Thermal correction to Enthalpy 0.425929 Eh
Thermal correction to Gibbs Free Energy 0.351846 Eh
Sum of electronic and zero-point Energies -1089.789967 Eh
Sum of electronic and thermal Energies -1089.767771 Eh
Sum of electronic and thermal Enthalpies -1089.766827 Eh
Sum of electronic and thermal Free Energies -1089.840910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4590 -0.2800 0.7670 1.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1905 -122.3800 -157.9704 13.7777 -0.8392 1.5737

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