GENERAL INFO

Title: 000286492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O6
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: -1219.14677577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4551 5.0599 -0.8086 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3115 -153.2554 -160.9671 -5.9383 8.4494 -8.4060

JOB |

Energies

Energy Value Units
SCF Done: -1219.14686550 Eh
Zero-point correction 0.354696 Eh
Thermal correction to Energy 0.377661 Eh
Thermal correction to Enthalpy 0.378605 Eh
Thermal correction to Gibbs Free Energy 0.301011 Eh
Sum of electronic and zero-point Energies -1218.792170 Eh
Sum of electronic and thermal Energies -1218.769204 Eh
Sum of electronic and thermal Enthalpies -1218.768260 Eh
Sum of electronic and thermal Free Energies -1218.845854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5167 0.7848 2.3348 5.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4313 -158.4123 -144.4532 3.6867 -1.8925 12.1020

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