GENERAL INFO

Title: 000156979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 4
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: -820.862268797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7868 0.5433 -1.0384 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8507 -95.3474 -101.1422 5.4761 2.3241 -1.3889

JOB |

Energies

Energy Value Units
SCF Done: -820.862292150 Eh
Zero-point correction 0.253244 Eh
Thermal correction to Energy 0.270139 Eh
Thermal correction to Enthalpy 0.271083 Eh
Thermal correction to Gibbs Free Energy 0.206049 Eh
Sum of electronic and zero-point Energies -820.609049 Eh
Sum of electronic and thermal Energies -820.592153 Eh
Sum of electronic and thermal Enthalpies -820.591209 Eh
Sum of electronic and thermal Free Energies -820.656243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7935 -0.5913 0.9999 2.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5155 -95.1956 -101.1906 -5.4847 -2.5126 -1.1096

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