GENERAL INFO

Title: 000000915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 8
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: -1083.46730587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2248 1.0151 -1.7959 2.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7673 -110.3969 -125.4667 0.6511 3.4839 8.8469

JOB |

Energies

Energy Value Units
SCF Done: -1083.46730660 Eh
Zero-point correction 0.261808 Eh
Thermal correction to Energy 0.283833 Eh
Thermal correction to Enthalpy 0.284777 Eh
Thermal correction to Gibbs Free Energy 0.203606 Eh
Sum of electronic and zero-point Energies -1083.205499 Eh
Sum of electronic and thermal Energies -1083.183474 Eh
Sum of electronic and thermal Enthalpies -1083.182529 Eh
Sum of electronic and thermal Free Energies -1083.263701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2024 -0.7962 -1.9173 2.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5663 -108.6223 -127.3059 1.2093 -3.1642 -6.8845

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