GENERAL INFO

Title: 000028885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 2
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: -1113.59781591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1512 4.1533 0.3094 4.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3923 -152.2664 -147.4178 -6.2562 4.7494 -6.8986

JOB |

Energies

Energy Value Units
SCF Done: -1113.59778873 Eh
Zero-point correction 0.454328 Eh
Thermal correction to Energy 0.478868 Eh
Thermal correction to Enthalpy 0.479812 Eh
Thermal correction to Gibbs Free Energy 0.396931 Eh
Sum of electronic and zero-point Energies -1113.143461 Eh
Sum of electronic and thermal Energies -1113.118921 Eh
Sum of electronic and thermal Enthalpies -1113.117977 Eh
Sum of electronic and thermal Free Energies -1113.200857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6568 3.7577 0.8930 4.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7536 -147.7694 -151.5459 -5.4134 4.9909 -6.7961

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