GENERAL INFO

Title: 000227287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.976528727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0674 1.6592 -2.4011 3.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5109 -97.7508 -114.8422 3.8146 7.4712 4.3477

JOB |

Energies

Energy Value Units
SCF Done: -858.976547728 Eh
Zero-point correction 0.258185 Eh
Thermal correction to Energy 0.275764 Eh
Thermal correction to Enthalpy 0.276708 Eh
Thermal correction to Gibbs Free Energy 0.210687 Eh
Sum of electronic and zero-point Energies -858.718362 Eh
Sum of electronic and thermal Energies -858.700784 Eh
Sum of electronic and thermal Enthalpies -858.699840 Eh
Sum of electronic and thermal Free Energies -858.765861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8771 0.7631 2.3561 3.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5182 -98.4781 -112.7294 0.3960 10.6640 1.4599

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