GENERAL INFO

Title: 000079790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51152
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: -1033.87575838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3915 1.8606 0.4338 2.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7967 -130.2711 -140.7296 -18.3610 14.0617 -0.7336

JOB |

Energies

Energy Value Units
SCF Done: -1033.87577800 Eh
Zero-point correction 0.374706 Eh
Thermal correction to Energy 0.397503 Eh
Thermal correction to Enthalpy 0.398447 Eh
Thermal correction to Gibbs Free Energy 0.317798 Eh
Sum of electronic and zero-point Energies -1033.501072 Eh
Sum of electronic and thermal Energies -1033.478275 Eh
Sum of electronic and thermal Enthalpies -1033.477331 Eh
Sum of electronic and thermal Free Energies -1033.557980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4130 1.7021 -0.8323 2.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3589 -130.2061 -140.6211 20.7258 9.7021 -1.9929

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