GENERAL INFO

Title: 000100887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81205
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: -983.165150227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6050 0.2256 0.0407 7.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6297 -145.0578 -139.8750 -8.6185 -8.4142 5.1804

JOB |

Energies

Energy Value Units
SCF Done: -983.165097279 Eh
Zero-point correction 0.430967 Eh
Thermal correction to Energy 0.455095 Eh
Thermal correction to Enthalpy 0.456039 Eh
Thermal correction to Gibbs Free Energy 0.373219 Eh
Sum of electronic and zero-point Energies -982.734130 Eh
Sum of electronic and thermal Energies -982.710002 Eh
Sum of electronic and thermal Enthalpies -982.709058 Eh
Sum of electronic and thermal Free Energies -982.791878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6067 -0.1227 -0.0952 7.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8629 -137.8565 -147.3394 12.6393 -1.5721 3.5238

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