GENERAL INFO

Title: 000046666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 2
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: -1033.90921105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8165 -0.6068 -0.9316 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1635 -130.5328 -142.9613 7.3625 4.7999 9.6433

JOB |

Energies

Energy Value Units
SCF Done: -1033.90919600 Eh
Zero-point correction 0.375165 Eh
Thermal correction to Energy 0.397567 Eh
Thermal correction to Enthalpy 0.398511 Eh
Thermal correction to Gibbs Free Energy 0.320938 Eh
Sum of electronic and zero-point Energies -1033.534031 Eh
Sum of electronic and thermal Energies -1033.511629 Eh
Sum of electronic and thermal Enthalpies -1033.510685 Eh
Sum of electronic and thermal Free Energies -1033.588258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8348 1.0266 -0.2860 3.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7803 -125.9547 -147.7126 8.2292 1.4189 3.5876

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