GENERAL INFO

Title: 000249809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153050
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: -744.771945436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1079 2.3364 -1.9577 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4885 -86.8790 -102.7240 -2.4905 3.0147 -3.8088

JOB |

Energies

Energy Value Units
SCF Done: -744.771967719 Eh
Zero-point correction 0.238526 Eh
Thermal correction to Energy 0.256241 Eh
Thermal correction to Enthalpy 0.257185 Eh
Thermal correction to Gibbs Free Energy 0.189221 Eh
Sum of electronic and zero-point Energies -744.533442 Eh
Sum of electronic and thermal Energies -744.515727 Eh
Sum of electronic and thermal Enthalpies -744.514783 Eh
Sum of electronic and thermal Free Energies -744.582747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4912 -0.2593 -2.8683 3.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9831 -97.6896 -93.8082 -3.1834 -6.5273 7.7536

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