GENERAL INFO

Title: 000210629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O2
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: -1053.50322876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6584 -0.8352 -2.5557 4.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3943 -126.4276 -147.4010 -12.8307 -11.1630 5.2382

JOB |

Energies

Energy Value Units
SCF Done: -1053.50322524 Eh
Zero-point correction 0.430628 Eh
Thermal correction to Energy 0.454957 Eh
Thermal correction to Enthalpy 0.455901 Eh
Thermal correction to Gibbs Free Energy 0.374952 Eh
Sum of electronic and zero-point Energies -1053.072597 Eh
Sum of electronic and thermal Energies -1053.048268 Eh
Sum of electronic and thermal Enthalpies -1053.047324 Eh
Sum of electronic and thermal Free Energies -1053.128273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1214 1.3701 2.9984 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5855 -123.2059 -151.3447 13.5013 4.5146 -4.9622

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