GENERAL INFO

Title: 000239936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31N3O
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: -1056.86582681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6535 -1.4132 1.2792 4.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1764 -148.8997 -146.6848 -7.0122 -4.8151 5.1075

JOB |

Energies

Energy Value Units
SCF Done: -1056.86580309 Eh
Zero-point correction 0.483165 Eh
Thermal correction to Energy 0.508989 Eh
Thermal correction to Enthalpy 0.509933 Eh
Thermal correction to Gibbs Free Energy 0.424900 Eh
Sum of electronic and zero-point Energies -1056.382638 Eh
Sum of electronic and thermal Energies -1056.356814 Eh
Sum of electronic and thermal Enthalpies -1056.355870 Eh
Sum of electronic and thermal Free Energies -1056.440903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8291 0.7237 -1.3402 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8385 -144.6305 -149.7498 8.4083 1.9333 4.2096

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