GENERAL INFO

Title: 000256077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155875
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: -820.888890077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4348 1.4685 0.3534 1.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5327 -112.4885 -100.8889 4.2575 -4.5754 -2.5704

JOB |

Energies

Energy Value Units
SCF Done: -820.888886418 Eh
Zero-point correction 0.251863 Eh
Thermal correction to Energy 0.269600 Eh
Thermal correction to Enthalpy 0.270544 Eh
Thermal correction to Gibbs Free Energy 0.205006 Eh
Sum of electronic and zero-point Energies -820.637023 Eh
Sum of electronic and thermal Energies -820.619287 Eh
Sum of electronic and thermal Enthalpies -820.618342 Eh
Sum of electronic and thermal Free Energies -820.683881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3070 1.5383 0.0922 1.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9757 -113.2836 -100.8334 -2.2613 -1.4054 -0.1750

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