GENERAL INFO

Title: 000277269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173909
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: -820.903562399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1211 1.3601 4.9092 5.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9628 -125.0274 -95.7430 -0.7258 -7.9288 -3.4131

JOB |

Energies

Energy Value Units
SCF Done: -820.903562702 Eh
Zero-point correction 0.257463 Eh
Thermal correction to Energy 0.272370 Eh
Thermal correction to Enthalpy 0.273314 Eh
Thermal correction to Gibbs Free Energy 0.214549 Eh
Sum of electronic and zero-point Energies -820.646100 Eh
Sum of electronic and thermal Energies -820.631193 Eh
Sum of electronic and thermal Enthalpies -820.630248 Eh
Sum of electronic and thermal Free Energies -820.689014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1600 1.5914 4.8380 5.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7747 -125.2743 -96.1394 -1.7450 -8.2150 -2.0441

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