GENERAL INFO

Title: 000297818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O6
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: -1354.18328749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0562 0.4781 0.1753 0.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3525 -146.1272 -170.6097 -14.8489 3.3019 -1.9757

JOB |

Energies

Energy Value Units
SCF Done: -1354.18324391 Eh
Zero-point correction 0.446006 Eh
Thermal correction to Energy 0.475575 Eh
Thermal correction to Enthalpy 0.476519 Eh
Thermal correction to Gibbs Free Energy 0.379468 Eh
Sum of electronic and zero-point Energies -1353.737238 Eh
Sum of electronic and thermal Energies -1353.707669 Eh
Sum of electronic and thermal Enthalpies -1353.706724 Eh
Sum of electronic and thermal Free Energies -1353.803776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0598 0.5083 0.0231 0.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0084 -151.5770 -165.7380 12.4786 8.8216 9.9092

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