GENERAL INFO

Title: 000124412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 7
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: -1102.79968227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3862 -4.2797 -3.5081 6.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6444 -117.6273 -120.4456 15.3599 -21.2374 -0.8060

JOB |

Energies

Energy Value Units
SCF Done: -1102.79970343 Eh
Zero-point correction 0.305926 Eh
Thermal correction to Energy 0.327131 Eh
Thermal correction to Enthalpy 0.328075 Eh
Thermal correction to Gibbs Free Energy 0.254336 Eh
Sum of electronic and zero-point Energies -1102.493778 Eh
Sum of electronic and thermal Energies -1102.472573 Eh
Sum of electronic and thermal Enthalpies -1102.471629 Eh
Sum of electronic and thermal Free Energies -1102.545367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3620 -4.8455 2.6935 6.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2981 -118.2610 -119.8383 -11.5575 -23.3385 1.5808

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