GENERAL INFO

Title: 000064155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 1
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: -958.739864093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5904 -1.4093 0.6960 2.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4045 -136.0677 -137.4843 -3.1115 -1.8254 -6.3634

JOB |

Energies

Energy Value Units
SCF Done: -958.739863355 Eh
Zero-point correction 0.377170 Eh
Thermal correction to Energy 0.395112 Eh
Thermal correction to Enthalpy 0.396056 Eh
Thermal correction to Gibbs Free Energy 0.331705 Eh
Sum of electronic and zero-point Energies -958.362694 Eh
Sum of electronic and thermal Energies -958.344752 Eh
Sum of electronic and thermal Enthalpies -958.343807 Eh
Sum of electronic and thermal Free Energies -958.408159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5929 -1.4091 0.6908 2.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4045 -135.9330 -137.5231 -3.1372 -1.8211 -6.3923

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