GENERAL INFO

Title: 000048248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30589
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: -1133.44556334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4638 -1.8915 1.6371 2.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5054 -147.5895 -150.6510 -13.2598 -4.2250 -3.0911

JOB |

Energies

Energy Value Units
SCF Done: -1133.44557163 Eh
Zero-point correction 0.443568 Eh
Thermal correction to Energy 0.468190 Eh
Thermal correction to Enthalpy 0.469134 Eh
Thermal correction to Gibbs Free Energy 0.383875 Eh
Sum of electronic and zero-point Energies -1133.002004 Eh
Sum of electronic and thermal Energies -1132.977381 Eh
Sum of electronic and thermal Enthalpies -1132.976437 Eh
Sum of electronic and thermal Free Energies -1133.061697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5419 1.8500 -1.6603 2.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6192 -147.2519 -150.7080 12.6009 4.6145 -3.2900

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