GENERAL INFO

Title: 000289940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O3
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: -1128.64411847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4341 3.0881 0.0292 3.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1247 -147.4308 -145.0938 -16.6403 13.8559 -4.3290

JOB |

Energies

Energy Value Units
SCF Done: -1128.64401558 Eh
Zero-point correction 0.437356 Eh
Thermal correction to Energy 0.460360 Eh
Thermal correction to Enthalpy 0.461304 Eh
Thermal correction to Gibbs Free Energy 0.384667 Eh
Sum of electronic and zero-point Energies -1128.206660 Eh
Sum of electronic and thermal Energies -1128.183656 Eh
Sum of electronic and thermal Enthalpies -1128.182712 Eh
Sum of electronic and thermal Free Energies -1128.259349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8112 -2.8477 -0.4483 3.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5423 -151.5684 -146.8896 17.0539 -12.1526 -2.8955

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