GENERAL INFO

Title: 000005677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -973.754931794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7747 3.6164 1.0161 4.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1090 -105.8563 -101.6343 -9.6877 5.8510 6.9991

JOB |

Energies

Energy Value Units
SCF Done: -973.754959910 Eh
Zero-point correction 0.322137 Eh
Thermal correction to Energy 0.342609 Eh
Thermal correction to Enthalpy 0.343553 Eh
Thermal correction to Gibbs Free Energy 0.273338 Eh
Sum of electronic and zero-point Energies -973.432823 Eh
Sum of electronic and thermal Energies -973.412351 Eh
Sum of electronic and thermal Enthalpies -973.411407 Eh
Sum of electronic and thermal Free Energies -973.481622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3955 -3.6817 1.3275 4.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1663 -109.9910 -100.6752 -12.7983 -4.8290 -7.0907

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