GENERAL INFO

Title: 000055864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 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: -904.677997096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2477 0.5506 1.2926 1.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6860 -121.1846 -130.9169 -6.9179 2.7407 -5.9267

JOB |

Energies

Energy Value Units
SCF Done: -904.677986180 Eh
Zero-point correction 0.378366 Eh
Thermal correction to Energy 0.398105 Eh
Thermal correction to Enthalpy 0.399050 Eh
Thermal correction to Gibbs Free Energy 0.329635 Eh
Sum of electronic and zero-point Energies -904.299621 Eh
Sum of electronic and thermal Energies -904.279881 Eh
Sum of electronic and thermal Enthalpies -904.278937 Eh
Sum of electronic and thermal Free Energies -904.348351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2478 -0.5031 1.3121 1.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7341 -120.8296 -131.4451 -7.0858 -2.3595 5.5458

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