GENERAL INFO

Title: 000230539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27N3O
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: -1016.43980113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6202 3.9124 0.3148 4.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9358 -137.3566 -141.2646 -1.5794 3.6417 -1.5467

JOB |

Energies

Energy Value Units
SCF Done: -1016.43973661 Eh
Zero-point correction 0.432505 Eh
Thermal correction to Energy 0.456782 Eh
Thermal correction to Enthalpy 0.457726 Eh
Thermal correction to Gibbs Free Energy 0.374004 Eh
Sum of electronic and zero-point Energies -1016.007232 Eh
Sum of electronic and thermal Energies -1015.982955 Eh
Sum of electronic and thermal Enthalpies -1015.982011 Eh
Sum of electronic and thermal Free Energies -1016.065733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6927 4.1893 0.0429 4.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8050 -136.2765 -141.2522 -1.8535 3.2121 -2.6679

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