GENERAL INFO

Title: 000219266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO4
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: -744.796555325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1516 5.6860 0.4747 5.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5416 -94.4239 -92.7793 -6.3417 -3.8702 -7.4700

JOB |

Energies

Energy Value Units
SCF Done: -744.796572965 Eh
Zero-point correction 0.241026 Eh
Thermal correction to Energy 0.257463 Eh
Thermal correction to Enthalpy 0.258408 Eh
Thermal correction to Gibbs Free Energy 0.194652 Eh
Sum of electronic and zero-point Energies -744.555547 Eh
Sum of electronic and thermal Energies -744.539110 Eh
Sum of electronic and thermal Enthalpies -744.538165 Eh
Sum of electronic and thermal Free Energies -744.601921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1583 -5.2497 -2.2342 5.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6935 -104.9389 -88.6752 -6.6827 -0.1970 0.7261

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