GENERAL INFO

Title: 000151953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -591.330800490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5975 -2.1686 1.7203 2.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2621 -63.6195 -72.4464 -3.3545 3.3083 -7.3958

JOB |

Energies

Energy Value Units
SCF Done: -591.330795394 Eh
Zero-point correction 0.195316 Eh
Thermal correction to Energy 0.208349 Eh
Thermal correction to Enthalpy 0.209293 Eh
Thermal correction to Gibbs Free Energy 0.155814 Eh
Sum of electronic and zero-point Energies -591.135479 Eh
Sum of electronic and thermal Energies -591.122447 Eh
Sum of electronic and thermal Enthalpies -591.121502 Eh
Sum of electronic and thermal Free Energies -591.174981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3247 0.8607 2.6780 2.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0676 -73.3081 -62.3112 -0.0101 -2.6658 6.8822

Report data Creative Commons License
This HTML file Creative Commons License