GENERAL INFO

Title: 000245309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO5
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: -857.851947836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4804 -5.9129 1.4951 7.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0810 -102.8969 -102.4804 -12.2298 15.8294 1.0439

JOB |

Energies

Energy Value Units
SCF Done: -857.851914472 Eh
Zero-point correction 0.248959 Eh
Thermal correction to Energy 0.267245 Eh
Thermal correction to Enthalpy 0.268189 Eh
Thermal correction to Gibbs Free Energy 0.200485 Eh
Sum of electronic and zero-point Energies -857.602956 Eh
Sum of electronic and thermal Energies -857.584669 Eh
Sum of electronic and thermal Enthalpies -857.583725 Eh
Sum of electronic and thermal Free Energies -857.651429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3791 -5.6517 2.4389 7.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5029 -104.2285 -102.3405 18.1407 3.9885 -0.0385

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