GENERAL INFO

Title: 000096523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 6
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: -858.209856578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8114 -5.1994 -0.8780 6.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2153 -95.9509 -94.0380 8.7339 8.0755 0.3793

JOB |

Energies

Energy Value Units
SCF Done: -858.209849402 Eh
Zero-point correction 0.267872 Eh
Thermal correction to Energy 0.285436 Eh
Thermal correction to Enthalpy 0.286380 Eh
Thermal correction to Gibbs Free Energy 0.222244 Eh
Sum of electronic and zero-point Energies -857.941978 Eh
Sum of electronic and thermal Energies -857.924413 Eh
Sum of electronic and thermal Enthalpies -857.923469 Eh
Sum of electronic and thermal Free Energies -857.987606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9166 5.7886 -0.5656 6.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9025 -91.5656 -95.2117 -8.7541 -6.6401 0.7072

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