GENERAL INFO

Title: 000207242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O2
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: -1113.60558823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0941 -2.4927 0.5152 4.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9156 -159.2431 -153.2228 12.1702 14.5642 -9.0044

JOB |

Energies

Energy Value Units
SCF Done: -1113.60558010 Eh
Zero-point correction 0.454268 Eh
Thermal correction to Energy 0.479675 Eh
Thermal correction to Enthalpy 0.480620 Eh
Thermal correction to Gibbs Free Energy 0.394959 Eh
Sum of electronic and zero-point Energies -1113.151312 Eh
Sum of electronic and thermal Energies -1113.125905 Eh
Sum of electronic and thermal Enthalpies -1113.124961 Eh
Sum of electronic and thermal Free Energies -1113.210621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2343 -1.7596 -1.4855 4.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9019 -159.9509 -147.3265 -14.7507 9.2852 4.0058

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