GENERAL INFO

Title: 000233353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O
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: -1000.36390128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0119 -1.1152 1.0231 1.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4835 -139.1385 -131.7871 -5.0824 4.2518 0.6778

JOB |

Energies

Energy Value Units
SCF Done: -1000.36384294 Eh
Zero-point correction 0.444986 Eh
Thermal correction to Energy 0.468195 Eh
Thermal correction to Enthalpy 0.469139 Eh
Thermal correction to Gibbs Free Energy 0.390162 Eh
Sum of electronic and zero-point Energies -999.918857 Eh
Sum of electronic and thermal Energies -999.895648 Eh
Sum of electronic and thermal Enthalpies -999.894704 Eh
Sum of electronic and thermal Free Energies -999.973681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9723 -1.3000 0.8253 1.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6267 -139.8191 -131.6083 -6.2288 2.6209 -0.3680

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