GENERAL INFO

Title: 000029236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 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: -1133.45421047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2806 -0.2329 1.3212 2.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1306 -142.3308 -157.5299 5.3480 -4.6939 -3.4541

JOB |

Energies

Energy Value Units
SCF Done: -1133.45425332 Eh
Zero-point correction 0.442856 Eh
Thermal correction to Energy 0.467717 Eh
Thermal correction to Enthalpy 0.468662 Eh
Thermal correction to Gibbs Free Energy 0.384845 Eh
Sum of electronic and zero-point Energies -1133.011398 Eh
Sum of electronic and thermal Energies -1132.986536 Eh
Sum of electronic and thermal Enthalpies -1132.985592 Eh
Sum of electronic and thermal Free Energies -1133.069408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2623 0.3161 -1.3352 2.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6403 -141.9921 -157.7649 -5.4254 4.3941 -2.4698

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