GENERAL INFO

Title: 000237992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143992
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: -820.923163894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5484 3.0099 2.4812 4.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3888 -79.1950 -107.8998 10.0577 2.8531 -0.8689

JOB |

Energies

Energy Value Units
SCF Done: -820.923143992 Eh
Zero-point correction 0.253010 Eh
Thermal correction to Energy 0.270971 Eh
Thermal correction to Enthalpy 0.271915 Eh
Thermal correction to Gibbs Free Energy 0.203475 Eh
Sum of electronic and zero-point Energies -820.670134 Eh
Sum of electronic and thermal Energies -820.652173 Eh
Sum of electronic and thermal Enthalpies -820.651229 Eh
Sum of electronic and thermal Free Energies -820.719669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9732 -3.4647 -2.1588 4.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2388 -74.9105 -108.7822 -10.9434 -1.3162 -4.1915

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