GENERAL INFO

Title: 000115178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2
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: -441.017064743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3018 0.0202 -0.8624 2.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9723 -49.1025 -57.6714 -1.7398 3.4711 -0.7322

JOB |

Energies

Energy Value Units
SCF Done: -441.017024692 Eh
Zero-point correction 0.187880 Eh
Thermal correction to Energy 0.197968 Eh
Thermal correction to Enthalpy 0.198912 Eh
Thermal correction to Gibbs Free Energy 0.153263 Eh
Sum of electronic and zero-point Energies -440.829145 Eh
Sum of electronic and thermal Energies -440.819057 Eh
Sum of electronic and thermal Enthalpies -440.818113 Eh
Sum of electronic and thermal Free Energies -440.863762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2945 0.1436 0.8701 2.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9099 -49.1478 -57.7915 2.3293 3.3831 -0.0635

Report data Creative Commons License
This HTML file Creative Commons License