GENERAL INFO

Title: 000267753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO7
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: -1086.82583853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1166 -0.6663 -2.1082 3.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4119 -140.4179 -96.0773 16.4954 -7.1678 -0.8165

JOB |

Energies

Energy Value Units
SCF Done: -1086.82582180 Eh
Zero-point correction 0.313562 Eh
Thermal correction to Energy 0.337518 Eh
Thermal correction to Enthalpy 0.338462 Eh
Thermal correction to Gibbs Free Energy 0.255710 Eh
Sum of electronic and zero-point Energies -1086.512260 Eh
Sum of electronic and thermal Energies -1086.488304 Eh
Sum of electronic and thermal Enthalpies -1086.487360 Eh
Sum of electronic and thermal Free Energies -1086.570111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1410 3.0162 0.4992 3.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5589 -118.8035 -126.9825 -18.9183 21.7941 3.0235

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