GENERAL INFO

Title: 000269996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173993
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: -667.484347004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5716 -0.0069 2.8200 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8346 -74.0589 -79.1123 -1.8494 -4.0075 -4.0145

JOB |

Energies

Energy Value Units
SCF Done: -667.484393653 Eh
Zero-point correction 0.206128 Eh
Thermal correction to Energy 0.221003 Eh
Thermal correction to Enthalpy 0.221947 Eh
Thermal correction to Gibbs Free Energy 0.163322 Eh
Sum of electronic and zero-point Energies -667.278266 Eh
Sum of electronic and thermal Energies -667.263391 Eh
Sum of electronic and thermal Enthalpies -667.262447 Eh
Sum of electronic and thermal Free Energies -667.321072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5976 -0.7438 2.7146 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8032 -72.2654 -81.2262 -0.6907 -4.1864 -2.3318

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