GENERAL INFO

Title: 000245652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O6
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: -1351.62082668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1491 4.5068 3.2139 5.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6272 -195.2144 -170.0753 -3.8618 -17.7783 -4.9937

JOB |

Energies

Energy Value Units
SCF Done: -1351.62080984 Eh
Zero-point correction 0.401481 Eh
Thermal correction to Energy 0.428874 Eh
Thermal correction to Enthalpy 0.429818 Eh
Thermal correction to Gibbs Free Energy 0.339986 Eh
Sum of electronic and zero-point Energies -1351.219329 Eh
Sum of electronic and thermal Energies -1351.191936 Eh
Sum of electronic and thermal Enthalpies -1351.190992 Eh
Sum of electronic and thermal Free Energies -1351.280823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1579 -4.5323 2.9624 5.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9604 -193.2293 -164.8315 -6.7591 18.5275 1.5275

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