GENERAL INFO

Title: 000189812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -933.332625868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5104 1.1186 0.9296 2.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7336 -105.9516 -96.8012 3.2784 13.3980 -8.3344

JOB |

Energies

Energy Value Units
SCF Done: -933.332657508 Eh
Zero-point correction 0.268864 Eh
Thermal correction to Energy 0.288375 Eh
Thermal correction to Enthalpy 0.289319 Eh
Thermal correction to Gibbs Free Energy 0.221463 Eh
Sum of electronic and zero-point Energies -933.063793 Eh
Sum of electronic and thermal Energies -933.044282 Eh
Sum of electronic and thermal Enthalpies -933.043338 Eh
Sum of electronic and thermal Free Energies -933.111195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4793 1.0024 -1.0976 2.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3928 -103.3868 -99.6873 -1.6852 14.1191 9.4522

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