GENERAL INFO

Title: 000054094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 1
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: -983.152089248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7111 -0.5547 -0.7497 1.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0221 -140.2400 -134.2339 7.6037 1.6944 -3.7611

JOB |

Energies

Energy Value Units
SCF Done: -983.152118233 Eh
Zero-point correction 0.432446 Eh
Thermal correction to Energy 0.455647 Eh
Thermal correction to Enthalpy 0.456591 Eh
Thermal correction to Gibbs Free Energy 0.379823 Eh
Sum of electronic and zero-point Energies -982.719672 Eh
Sum of electronic and thermal Energies -982.696471 Eh
Sum of electronic and thermal Enthalpies -982.695527 Eh
Sum of electronic and thermal Free Energies -982.772295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7488 -0.3877 0.8151 1.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5763 -138.5375 -135.7322 -7.4349 3.1434 4.3913

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