GENERAL INFO

Title: 000091509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 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: -1006.97287955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2481 2.2066 -0.8501 5.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0574 -107.9512 -109.1890 -2.7637 -3.6658 -3.6301

JOB |

Energies

Energy Value Units
SCF Done: -1006.97292161 Eh
Zero-point correction 0.238544 Eh
Thermal correction to Energy 0.256121 Eh
Thermal correction to Enthalpy 0.257065 Eh
Thermal correction to Gibbs Free Energy 0.192091 Eh
Sum of electronic and zero-point Energies -1006.734377 Eh
Sum of electronic and thermal Energies -1006.716800 Eh
Sum of electronic and thermal Enthalpies -1006.715856 Eh
Sum of electronic and thermal Free Energies -1006.780830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1451 2.5519 0.3829 5.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7160 -105.2607 -111.7692 1.4736 -3.5740 -1.4519

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