GENERAL INFO

Title: 000230427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140818
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: -820.900480125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 -0.8625 0.5337 1.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2288 -102.3042 -90.3878 -9.4941 10.7107 7.0141

JOB |

Energies

Energy Value Units
SCF Done: -820.900415875 Eh
Zero-point correction 0.253127 Eh
Thermal correction to Energy 0.270795 Eh
Thermal correction to Enthalpy 0.271740 Eh
Thermal correction to Gibbs Free Energy 0.205039 Eh
Sum of electronic and zero-point Energies -820.647288 Eh
Sum of electronic and thermal Energies -820.629620 Eh
Sum of electronic and thermal Enthalpies -820.628676 Eh
Sum of electronic and thermal Free Energies -820.695377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5274 -0.9984 -0.2455 1.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8557 -103.9292 -89.1568 12.2042 8.6954 -3.7857

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