GENERAL INFO

Title: 000001721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1064.74440453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 2.2017 0.4624 2.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2731 -118.8479 -108.7467 4.1049 -19.5382 -10.0355

JOB |

Energies

Energy Value Units
SCF Done: -1064.74442166 Eh
Zero-point correction 0.298233 Eh
Thermal correction to Energy 0.320375 Eh
Thermal correction to Enthalpy 0.321319 Eh
Thermal correction to Gibbs Free Energy 0.245533 Eh
Sum of electronic and zero-point Energies -1064.446189 Eh
Sum of electronic and thermal Energies -1064.424047 Eh
Sum of electronic and thermal Enthalpies -1064.423103 Eh
Sum of electronic and thermal Free Energies -1064.498888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 -2.2082 -0.4291 2.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1382 -119.3654 -107.4572 -3.6273 19.1498 -9.6479

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