GENERAL INFO

Title: 000270464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172899
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: -820.834092506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5379 0.0530 1.0408 5.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5612 -104.8237 -99.2124 10.0512 1.8613 -0.6272

JOB |

Energies

Energy Value Units
SCF Done: -820.834102321 Eh
Zero-point correction 0.252103 Eh
Thermal correction to Energy 0.269383 Eh
Thermal correction to Enthalpy 0.270327 Eh
Thermal correction to Gibbs Free Energy 0.204693 Eh
Sum of electronic and zero-point Energies -820.581999 Eh
Sum of electronic and thermal Energies -820.564719 Eh
Sum of electronic and thermal Enthalpies -820.563775 Eh
Sum of electronic and thermal Free Energies -820.629409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5869 0.0821 0.7286 5.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2737 -103.9586 -99.9164 8.7677 4.1127 -1.8447

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