GENERAL INFO

Title: 000213661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H35NO2
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: -1063.09767454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4550 -1.8207 0.9264 4.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6569 -160.0459 -154.9785 10.3828 -5.0247 0.1948

JOB |

Energies

Energy Value Units
SCF Done: -1063.09764857 Eh
Zero-point correction 0.525874 Eh
Thermal correction to Energy 0.552874 Eh
Thermal correction to Enthalpy 0.553818 Eh
Thermal correction to Gibbs Free Energy 0.465100 Eh
Sum of electronic and zero-point Energies -1062.571775 Eh
Sum of electronic and thermal Energies -1062.544775 Eh
Sum of electronic and thermal Enthalpies -1062.543831 Eh
Sum of electronic and thermal Free Energies -1062.632549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4412 1.9245 -0.7533 4.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0331 -160.3831 -154.8721 -11.2813 2.9315 -0.4799

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