GENERAL INFO

Title: 000260758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159287
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: -1128.68375217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1183 7.4903 -0.9167 8.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2125 -158.9719 -144.0097 -4.8046 13.2139 -0.0897

JOB |

Energies

Energy Value Units
SCF Done: -1128.68374392 Eh
Zero-point correction 0.433459 Eh
Thermal correction to Energy 0.460357 Eh
Thermal correction to Enthalpy 0.461301 Eh
Thermal correction to Gibbs Free Energy 0.370572 Eh
Sum of electronic and zero-point Energies -1128.250284 Eh
Sum of electronic and thermal Energies -1128.223387 Eh
Sum of electronic and thermal Enthalpies -1128.222443 Eh
Sum of electronic and thermal Free Energies -1128.313172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9975 -6.9292 -0.9565 8.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8973 -160.5177 -146.0260 1.4015 -11.2364 -2.3667

Report data Creative Commons License
This HTML file Creative Commons License