GENERAL INFO

Title: 000092678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 3
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: -1032.95626514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7187 2.1160 -2.5448 5.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7749 -117.8544 -135.6303 -6.0093 0.8167 7.3997

JOB |

Energies

Energy Value Units
SCF Done: -1032.95626743 Eh
Zero-point correction 0.371067 Eh
Thermal correction to Energy 0.392118 Eh
Thermal correction to Enthalpy 0.393062 Eh
Thermal correction to Gibbs Free Energy 0.320379 Eh
Sum of electronic and zero-point Energies -1032.585201 Eh
Sum of electronic and thermal Energies -1032.564149 Eh
Sum of electronic and thermal Enthalpies -1032.563205 Eh
Sum of electronic and thermal Free Energies -1032.635888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7360 1.9904 2.6125 5.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6270 -117.0914 -136.6271 5.8092 0.6664 -6.1771

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