GENERAL INFO

Title: 000198366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120408
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: -1133.40966499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1777 -0.2285 1.9971 2.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3368 -144.4235 -142.7802 -19.1970 9.0692 -12.0428

JOB |

Energies

Energy Value Units
SCF Done: -1133.40978994 Eh
Zero-point correction 0.444743 Eh
Thermal correction to Energy 0.468264 Eh
Thermal correction to Enthalpy 0.469208 Eh
Thermal correction to Gibbs Free Energy 0.392195 Eh
Sum of electronic and zero-point Energies -1132.965047 Eh
Sum of electronic and thermal Energies -1132.941526 Eh
Sum of electronic and thermal Enthalpies -1132.940581 Eh
Sum of electronic and thermal Free Energies -1133.017595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6728 -2.4298 -1.5605 2.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8230 -160.6547 -147.8323 -4.9245 13.6371 3.7859

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