GENERAL INFO

Title: 000278411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O8
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: -1369.37061937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6747 -3.4644 -0.0654 9.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2418 -141.9081 -160.4709 16.9274 20.2699 -8.6375

JOB |

Energies

Energy Value Units
SCF Done: -1369.37059000 Eh
Zero-point correction 0.358648 Eh
Thermal correction to Energy 0.384919 Eh
Thermal correction to Enthalpy 0.385863 Eh
Thermal correction to Gibbs Free Energy 0.297664 Eh
Sum of electronic and zero-point Energies -1369.011942 Eh
Sum of electronic and thermal Energies -1368.985671 Eh
Sum of electronic and thermal Enthalpies -1368.984727 Eh
Sum of electronic and thermal Free Energies -1369.072926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7839 3.1698 0.2220 9.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2018 -142.5893 -160.4935 -17.5212 -20.1105 -8.7421

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