GENERAL INFO

Title: 000286300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178628
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: -820.915025903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7639 5.6873 -0.8551 6.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9644 -96.8337 -100.9412 -1.3220 -5.1408 -3.1397

JOB |

Energies

Energy Value Units
SCF Done: -820.915036330 Eh
Zero-point correction 0.253491 Eh
Thermal correction to Energy 0.270901 Eh
Thermal correction to Enthalpy 0.271845 Eh
Thermal correction to Gibbs Free Energy 0.204854 Eh
Sum of electronic and zero-point Energies -820.661545 Eh
Sum of electronic and thermal Energies -820.644136 Eh
Sum of electronic and thermal Enthalpies -820.643192 Eh
Sum of electronic and thermal Free Energies -820.710182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8733 -5.7142 -0.1643 6.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9143 -96.6901 -101.3723 -1.0893 5.1811 2.9342

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