GENERAL INFO

Title: 000266819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO4
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: -822.050928652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4407 -0.4092 -1.3819 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0135 -96.2512 -102.6217 1.9222 9.1249 1.6956

JOB |

Energies

Energy Value Units
SCF Done: -822.050910609 Eh
Zero-point correction 0.274218 Eh
Thermal correction to Energy 0.292850 Eh
Thermal correction to Enthalpy 0.293794 Eh
Thermal correction to Gibbs Free Energy 0.224213 Eh
Sum of electronic and zero-point Energies -821.776692 Eh
Sum of electronic and thermal Energies -821.758061 Eh
Sum of electronic and thermal Enthalpies -821.757116 Eh
Sum of electronic and thermal Free Energies -821.826698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4595 0.6758 -1.2666 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2935 -96.1397 -102.3744 3.4393 -8.8548 -0.1996

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