GENERAL INFO

Title: 000266818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165614
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: -820.916882352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7424 1.1102 -0.9890 1.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9707 -96.6605 -102.2022 1.0337 2.7352 4.6675

JOB |

Energies

Energy Value Units
SCF Done: -820.916873322 Eh
Zero-point correction 0.253979 Eh
Thermal correction to Energy 0.271512 Eh
Thermal correction to Enthalpy 0.272456 Eh
Thermal correction to Gibbs Free Energy 0.205726 Eh
Sum of electronic and zero-point Energies -820.662894 Eh
Sum of electronic and thermal Energies -820.645361 Eh
Sum of electronic and thermal Enthalpies -820.644417 Eh
Sum of electronic and thermal Free Energies -820.711147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5937 -0.9599 -1.2192 1.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0427 -95.1967 -103.8149 -1.0548 -2.9055 -2.6273

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