GENERAL INFO

Title: 000234585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138092
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: -820.915625625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5075 1.7645 -0.0587 3.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7546 -95.2190 -101.4300 -5.4193 -0.0992 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -820.915637098 Eh
Zero-point correction 0.252346 Eh
Thermal correction to Energy 0.270804 Eh
Thermal correction to Enthalpy 0.271748 Eh
Thermal correction to Gibbs Free Energy 0.204311 Eh
Sum of electronic and zero-point Energies -820.663291 Eh
Sum of electronic and thermal Energies -820.644833 Eh
Sum of electronic and thermal Enthalpies -820.643889 Eh
Sum of electronic and thermal Free Energies -820.711327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5507 -1.6770 -0.0011 3.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8193 -95.4536 -101.4238 -4.8996 -0.0247 0.0381

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