GENERAL INFO

Title: 000236295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO8
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: -1198.83266514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7639 3.9920 2.0804 4.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0741 -129.1370 -134.7338 17.6919 -3.1418 -2.3393

JOB |

Energies

Energy Value Units
SCF Done: -1198.83265066 Eh
Zero-point correction 0.301837 Eh
Thermal correction to Energy 0.326946 Eh
Thermal correction to Enthalpy 0.327890 Eh
Thermal correction to Gibbs Free Energy 0.243341 Eh
Sum of electronic and zero-point Energies -1198.530813 Eh
Sum of electronic and thermal Energies -1198.505705 Eh
Sum of electronic and thermal Enthalpies -1198.504761 Eh
Sum of electronic and thermal Free Energies -1198.589309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1724 3.9507 -1.9668 4.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7953 -133.1240 -135.1053 -14.7492 -2.8424 1.9366

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