GENERAL INFO

Title: 000032216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 3
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: -593.443166424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3485 -0.2604 -3.0635 3.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3685 -76.0754 -72.9489 -2.6207 -2.8140 -1.2854

JOB |

Energies

Energy Value Units
SCF Done: -593.443162985 Eh
Zero-point correction 0.224059 Eh
Thermal correction to Energy 0.237416 Eh
Thermal correction to Enthalpy 0.238361 Eh
Thermal correction to Gibbs Free Energy 0.181706 Eh
Sum of electronic and zero-point Energies -593.219104 Eh
Sum of electronic and thermal Energies -593.205747 Eh
Sum of electronic and thermal Enthalpies -593.204802 Eh
Sum of electronic and thermal Free Energies -593.261457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3738 -0.8630 2.9393 3.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5638 -76.5076 -72.3998 2.7479 -1.8458 0.5154

Report data Creative Commons License
This HTML file Creative Commons License