GENERAL INFO

Title: 000215915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127169
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: -1114.80505128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9127 0.7958 -3.4204 3.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2697 -153.5457 -164.1447 3.6924 6.8874 -5.4700

JOB |

Energies

Energy Value Units
SCF Done: -1114.80487371 Eh
Zero-point correction 0.474708 Eh
Thermal correction to Energy 0.501194 Eh
Thermal correction to Enthalpy 0.502138 Eh
Thermal correction to Gibbs Free Energy 0.414736 Eh
Sum of electronic and zero-point Energies -1114.330166 Eh
Sum of electronic and thermal Energies -1114.303680 Eh
Sum of electronic and thermal Enthalpies -1114.302736 Eh
Sum of electronic and thermal Free Energies -1114.390137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0178 2.1612 -2.1046 3.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0136 -150.0320 -160.6022 -6.3616 13.1622 -1.3529

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