GENERAL INFO

Title: 000130850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75461
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: -973.761419824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0162 -4.9887 6.6594 8.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2637 -111.0756 -104.9866 -1.4847 3.1351 -5.9598

JOB |

Energies

Energy Value Units
SCF Done: -973.761389680 Eh
Zero-point correction 0.319041 Eh
Thermal correction to Energy 0.341303 Eh
Thermal correction to Enthalpy 0.342247 Eh
Thermal correction to Gibbs Free Energy 0.264528 Eh
Sum of electronic and zero-point Energies -973.442348 Eh
Sum of electronic and thermal Energies -973.420087 Eh
Sum of electronic and thermal Enthalpies -973.419143 Eh
Sum of electronic and thermal Free Energies -973.496862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9403 1.8776 8.1247 8.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9351 -114.6450 -103.2821 -0.5372 -3.2416 1.4198

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