GENERAL INFO

Title: 000196872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -972.582908318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5473 -1.0063 2.9984 3.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5254 -101.1467 -112.4429 1.3323 4.0563 2.7812

JOB |

Energies

Energy Value Units
SCF Done: -972.582926295 Eh
Zero-point correction 0.300688 Eh
Thermal correction to Energy 0.319155 Eh
Thermal correction to Enthalpy 0.320099 Eh
Thermal correction to Gibbs Free Energy 0.253410 Eh
Sum of electronic and zero-point Energies -972.282238 Eh
Sum of electronic and thermal Energies -972.263772 Eh
Sum of electronic and thermal Enthalpies -972.262827 Eh
Sum of electronic and thermal Free Energies -972.329516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0532 2.1179 2.4112 3.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8183 -106.2743 -106.2353 3.2217 0.4059 -5.8586

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