GENERAL INFO

Title: 000179647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1009.37732979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2074 -2.7309 -2.2666 3.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9139 -126.4410 -114.5925 -13.2239 10.5295 1.1823

JOB |

Energies

Energy Value Units
SCF Done: -1009.37732321 Eh
Zero-point correction 0.280932 Eh
Thermal correction to Energy 0.300990 Eh
Thermal correction to Enthalpy 0.301934 Eh
Thermal correction to Gibbs Free Energy 0.232587 Eh
Sum of electronic and zero-point Energies -1009.096391 Eh
Sum of electronic and thermal Energies -1009.076333 Eh
Sum of electronic and thermal Enthalpies -1009.075389 Eh
Sum of electronic and thermal Free Energies -1009.144736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2253 -1.7208 -3.1031 3.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3922 -128.9181 -114.4038 -14.4241 5.7457 -3.6016

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