GENERAL INFO

Title: 000231942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
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: -820.771297340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4409 -2.7363 -0.9505 7.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8498 -93.3477 -92.9762 7.3813 -1.2411 10.2849

JOB |

Energies

Energy Value Units
SCF Done: -820.771313877 Eh
Zero-point correction 0.251758 Eh
Thermal correction to Energy 0.269191 Eh
Thermal correction to Enthalpy 0.270135 Eh
Thermal correction to Gibbs Free Energy 0.205579 Eh
Sum of electronic and zero-point Energies -820.519556 Eh
Sum of electronic and thermal Energies -820.502123 Eh
Sum of electronic and thermal Enthalpies -820.501178 Eh
Sum of electronic and thermal Free Energies -820.565735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3564 -3.0601 0.3452 7.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3200 -82.6292 -102.1010 6.2343 -1.3432 0.6614

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