GENERAL INFO

Title: 000298986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188474
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: -1114.83096668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4366 -1.8980 -0.2240 2.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9213 -157.1636 -145.6371 6.1708 1.8584 -4.3686

JOB |

Energies

Energy Value Units
SCF Done: -1114.83099287 Eh
Zero-point correction 0.479801 Eh
Thermal correction to Energy 0.504987 Eh
Thermal correction to Enthalpy 0.505931 Eh
Thermal correction to Gibbs Free Energy 0.421313 Eh
Sum of electronic and zero-point Energies -1114.351192 Eh
Sum of electronic and thermal Energies -1114.326006 Eh
Sum of electronic and thermal Enthalpies -1114.325062 Eh
Sum of electronic and thermal Free Energies -1114.409680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6660 1.7134 0.0621 2.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9026 -154.9475 -145.3651 -7.1602 -1.8422 -3.4642

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