GENERAL INFO

Title: 000215450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO
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: -945.090277765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3801 -0.3725 0.2183 2.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5114 -134.2380 -135.4226 1.5650 -1.1357 1.7043

JOB |

Energies

Energy Value Units
SCF Done: -945.090291792 Eh
Zero-point correction 0.428390 Eh
Thermal correction to Energy 0.450459 Eh
Thermal correction to Enthalpy 0.451403 Eh
Thermal correction to Gibbs Free Energy 0.375875 Eh
Sum of electronic and zero-point Energies -944.661902 Eh
Sum of electronic and thermal Energies -944.639833 Eh
Sum of electronic and thermal Enthalpies -944.638889 Eh
Sum of electronic and thermal Free Energies -944.714417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4061 0.2164 0.1307 2.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9991 -135.7859 -134.1428 1.3583 0.2915 -1.6867

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