GENERAL INFO

Title: 000227613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2O2
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: -1114.79353766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9003 -0.6160 0.5285 3.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5095 -147.4605 -156.8292 6.7149 1.3773 0.6107

JOB |

Energies

Energy Value Units
SCF Done: -1114.79346831 Eh
Zero-point correction 0.478502 Eh
Thermal correction to Energy 0.502932 Eh
Thermal correction to Enthalpy 0.503876 Eh
Thermal correction to Gibbs Free Energy 0.425803 Eh
Sum of electronic and zero-point Energies -1114.314966 Eh
Sum of electronic and thermal Energies -1114.290536 Eh
Sum of electronic and thermal Enthalpies -1114.289592 Eh
Sum of electronic and thermal Free Energies -1114.367665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9041 -0.6818 -0.4021 3.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9384 -147.6612 -156.6447 -6.5987 2.4015 -1.1107

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