GENERAL INFO

Title: 000291424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10ClNO3
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: -1012.38580849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4871 2.7347 1.0297 2.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1733 -68.0596 -78.3490 7.3895 -0.4164 4.2932

JOB |

Energies

Energy Value Units
SCF Done: -1012.38581544 Eh
Zero-point correction 0.164913 Eh
Thermal correction to Energy 0.178622 Eh
Thermal correction to Enthalpy 0.179566 Eh
Thermal correction to Gibbs Free Energy 0.122780 Eh
Sum of electronic and zero-point Energies -1012.220902 Eh
Sum of electronic and thermal Energies -1012.207193 Eh
Sum of electronic and thermal Enthalpies -1012.206249 Eh
Sum of electronic and thermal Free Energies -1012.263035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6482 1.1910 -2.1545 2.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6584 -74.4006 -72.6937 5.8586 -7.2806 -5.1641

Report data Creative Commons License
This HTML file Creative Commons License