GENERAL INFO

Title: 000055862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -999.192778414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3440 0.1029 -0.9403 5.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8652 -138.9168 -137.4109 7.0092 -1.3862 -0.2715

JOB |

Energies

Energy Value Units
SCF Done: -999.192779962 Eh
Zero-point correction 0.423854 Eh
Thermal correction to Energy 0.446273 Eh
Thermal correction to Enthalpy 0.447217 Eh
Thermal correction to Gibbs Free Energy 0.371617 Eh
Sum of electronic and zero-point Energies -998.768925 Eh
Sum of electronic and thermal Energies -998.746507 Eh
Sum of electronic and thermal Enthalpies -998.745563 Eh
Sum of electronic and thermal Free Energies -998.821163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3419 -0.2053 -0.9333 5.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6043 -138.9394 -137.4785 7.1551 0.9153 0.3619

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