GENERAL INFO

Title: 000287006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClNO3
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: -974.430062151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4487 1.6015 0.4643 2.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7182 -75.7331 -75.5862 0.5834 -11.3012 1.4073

JOB |

Energies

Energy Value Units
SCF Done: -974.430063790 Eh
Zero-point correction 0.160478 Eh
Thermal correction to Energy 0.173591 Eh
Thermal correction to Enthalpy 0.174535 Eh
Thermal correction to Gibbs Free Energy 0.118918 Eh
Sum of electronic and zero-point Energies -974.269586 Eh
Sum of electronic and thermal Energies -974.256473 Eh
Sum of electronic and thermal Enthalpies -974.255528 Eh
Sum of electronic and thermal Free Energies -974.311146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4209 -1.6394 -0.4780 2.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7686 -74.8019 -76.0516 -1.0947 11.3446 1.2650

Report data Creative Commons License
This HTML file Creative Commons License