GENERAL INFO

Title: 000001197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1106
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: -1064.81224882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1763 -0.6854 -1.8170 2.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7016 -124.2379 -119.8810 -0.5303 8.9473 -12.7567

JOB |

Energies

Energy Value Units
SCF Done: -1064.81225088 Eh
Zero-point correction 0.297904 Eh
Thermal correction to Energy 0.320546 Eh
Thermal correction to Enthalpy 0.321490 Eh
Thermal correction to Gibbs Free Energy 0.240438 Eh
Sum of electronic and zero-point Energies -1064.514347 Eh
Sum of electronic and thermal Energies -1064.491705 Eh
Sum of electronic and thermal Enthalpies -1064.490760 Eh
Sum of electronic and thermal Free Energies -1064.571813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2024 -0.6737 1.8042 2.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3274 -123.6611 -119.9453 0.9016 9.0966 13.1944

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