GENERAL INFO

Title: 000061163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45039
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: -441.024733123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1164 -0.3103 -1.2363 1.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6436 -50.3212 -54.3051 4.4305 7.9879 0.7483

JOB |

Energies

Energy Value Units
SCF Done: -441.024699092 Eh
Zero-point correction 0.190717 Eh
Thermal correction to Energy 0.200268 Eh
Thermal correction to Enthalpy 0.201212 Eh
Thermal correction to Gibbs Free Energy 0.155747 Eh
Sum of electronic and zero-point Energies -440.833982 Eh
Sum of electronic and thermal Energies -440.824431 Eh
Sum of electronic and thermal Enthalpies -440.823487 Eh
Sum of electronic and thermal Free Energies -440.868952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1188 0.3690 -1.2199 1.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6962 -50.1175 -54.4994 4.4337 -7.8283 -0.6472

Report data Creative Commons License
This HTML file Creative Commons License