GENERAL INFO

Title: 000185941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 9
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: -1082.34683561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8826 1.9041 1.6197 6.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8564 -111.5168 -119.2795 6.9648 5.3815 0.7705

JOB |

Energies

Energy Value Units
SCF Done: -1082.34684541 Eh
Zero-point correction 0.256406 Eh
Thermal correction to Energy 0.276486 Eh
Thermal correction to Enthalpy 0.277431 Eh
Thermal correction to Gibbs Free Energy 0.203178 Eh
Sum of electronic and zero-point Energies -1082.090439 Eh
Sum of electronic and thermal Energies -1082.070359 Eh
Sum of electronic and thermal Enthalpies -1082.069415 Eh
Sum of electronic and thermal Free Energies -1082.143668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8375 1.9516 -1.7235 6.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3638 -111.8324 -119.1339 -7.1755 3.8516 -0.2923

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