GENERAL INFO

Title: 000152249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -555.463643079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0651 -1.6583 1.2657 2.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6657 -67.3022 -67.0207 -3.5715 4.9519 -2.3262

JOB |

Energies

Energy Value Units
SCF Done: -555.463605973 Eh
Zero-point correction 0.218444 Eh
Thermal correction to Energy 0.232259 Eh
Thermal correction to Enthalpy 0.233203 Eh
Thermal correction to Gibbs Free Energy 0.178056 Eh
Sum of electronic and zero-point Energies -555.245162 Eh
Sum of electronic and thermal Energies -555.231347 Eh
Sum of electronic and thermal Enthalpies -555.230403 Eh
Sum of electronic and thermal Free Energies -555.285550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8069 0.3595 2.2852 2.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1514 -67.9608 -68.0714 3.5348 5.9917 1.6548

Report data Creative Commons License
This HTML file Creative Commons License