GENERAL INFO

Title: 000216358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126675
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: -1056.85223251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5704 0.5354 -1.7271 2.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3849 -154.5702 -150.3388 2.2367 4.5705 3.8641

JOB |

Energies

Energy Value Units
SCF Done: -1056.85219232 Eh
Zero-point correction 0.479134 Eh
Thermal correction to Energy 0.506132 Eh
Thermal correction to Enthalpy 0.507077 Eh
Thermal correction to Gibbs Free Energy 0.421279 Eh
Sum of electronic and zero-point Energies -1056.373058 Eh
Sum of electronic and thermal Energies -1056.346060 Eh
Sum of electronic and thermal Enthalpies -1056.345116 Eh
Sum of electronic and thermal Free Energies -1056.430913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8735 -1.5479 1.6050 2.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8543 -149.6977 -150.3472 8.6864 -5.4893 -0.0048

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