GENERAL INFO

Title: 000224985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130565
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: -820.768592837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6010 1.5968 3.8137 7.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5958 -88.2476 -105.8259 10.3777 -3.1146 -0.7713

JOB |

Energies

Energy Value Units
SCF Done: -820.768583718 Eh
Zero-point correction 0.250807 Eh
Thermal correction to Energy 0.268637 Eh
Thermal correction to Enthalpy 0.269581 Eh
Thermal correction to Gibbs Free Energy 0.203692 Eh
Sum of electronic and zero-point Energies -820.517776 Eh
Sum of electronic and thermal Energies -820.499946 Eh
Sum of electronic and thermal Enthalpies -820.499002 Eh
Sum of electronic and thermal Free Energies -820.564892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4056 -3.4309 2.8041 7.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6838 -92.3669 -100.9302 8.2636 8.2754 7.1289

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