GENERAL INFO

Title: 000298331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO4
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: -667.474753348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8438 -4.0278 0.1519 4.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4609 -87.0519 -77.1293 -10.6149 1.5937 0.6740

JOB |

Energies

Energy Value Units
SCF Done: -667.474751898 Eh
Zero-point correction 0.206353 Eh
Thermal correction to Energy 0.221759 Eh
Thermal correction to Enthalpy 0.222704 Eh
Thermal correction to Gibbs Free Energy 0.160589 Eh
Sum of electronic and zero-point Energies -667.268399 Eh
Sum of electronic and thermal Energies -667.252993 Eh
Sum of electronic and thermal Enthalpies -667.252048 Eh
Sum of electronic and thermal Free Energies -667.314163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8310 -4.0395 0.0266 4.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3283 -87.3128 -77.1121 10.5468 0.1563 0.0369

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