GENERAL INFO

Title: 000086643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -667.385393853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2710 -1.4544 2.6961 3.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6078 -84.1149 -80.6902 -15.0084 2.9216 -0.0332

JOB |

Energies

Energy Value Units
SCF Done: -667.385390757 Eh
Zero-point correction 0.205219 Eh
Thermal correction to Energy 0.220241 Eh
Thermal correction to Enthalpy 0.221185 Eh
Thermal correction to Gibbs Free Energy 0.160379 Eh
Sum of electronic and zero-point Energies -667.180172 Eh
Sum of electronic and thermal Energies -667.165150 Eh
Sum of electronic and thermal Enthalpies -667.164206 Eh
Sum of electronic and thermal Free Energies -667.225011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2753 -1.5109 -2.6646 3.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4108 -84.3242 -80.7269 14.7852 2.4038 0.1647

Report data Creative Commons License
This HTML file Creative Commons License