GENERAL INFO

Title: 000241018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2O6
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: -1299.85659668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8063 0.4075 -1.7751 3.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6419 -183.7319 -171.3954 3.5481 -6.3633 9.1243

JOB |

Energies

Energy Value Units
SCF Done: -1299.85661517 Eh
Zero-point correction 0.447435 Eh
Thermal correction to Energy 0.477392 Eh
Thermal correction to Enthalpy 0.478336 Eh
Thermal correction to Gibbs Free Energy 0.383545 Eh
Sum of electronic and zero-point Energies -1299.409180 Eh
Sum of electronic and thermal Energies -1299.379223 Eh
Sum of electronic and thermal Enthalpies -1299.378279 Eh
Sum of electronic and thermal Free Energies -1299.473070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8319 1.3631 -1.1463 3.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6724 -188.9668 -165.9578 5.7659 -4.3545 -2.0347

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