GENERAL INFO

Title: 000120864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92834
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: -904.646382847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4502 0.4913 -2.5021 3.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2718 -120.7880 -134.6337 -2.8950 1.1967 -5.5866

JOB |

Energies

Energy Value Units
SCF Done: -904.646368143 Eh
Zero-point correction 0.378542 Eh
Thermal correction to Energy 0.398599 Eh
Thermal correction to Enthalpy 0.399543 Eh
Thermal correction to Gibbs Free Energy 0.327376 Eh
Sum of electronic and zero-point Energies -904.267826 Eh
Sum of electronic and thermal Energies -904.247769 Eh
Sum of electronic and thermal Enthalpies -904.246825 Eh
Sum of electronic and thermal Free Energies -904.318992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3798 -0.7404 -2.5091 3.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7380 -119.6820 -136.1091 -1.8510 -2.0378 2.7260

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