GENERAL INFO

Title: 000144766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1187.53263023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1619 -0.5287 0.6181 4.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5244 -167.4834 -157.1941 -21.2578 21.7566 -1.1088

JOB |

Energies

Energy Value Units
SCF Done: -1187.53248135 Eh
Zero-point correction 0.430869 Eh
Thermal correction to Energy 0.458804 Eh
Thermal correction to Enthalpy 0.459749 Eh
Thermal correction to Gibbs Free Energy 0.365573 Eh
Sum of electronic and zero-point Energies -1187.101612 Eh
Sum of electronic and thermal Energies -1187.073677 Eh
Sum of electronic and thermal Enthalpies -1187.072733 Eh
Sum of electronic and thermal Free Energies -1187.166908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1602 -0.5978 0.5684 4.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6828 -166.3564 -158.5233 -25.7098 17.5188 -2.6547

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