GENERAL INFO

Title: 000183357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 O 5
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: -1236.40405385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4956 1.3150 0.1871 7.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7085 -105.2628 -98.4241 -12.1556 -0.3658 -0.3996

JOB |

Energies

Energy Value Units
SCF Done: -1236.40412462 Eh
Zero-point correction 0.140855 Eh
Thermal correction to Energy 0.155146 Eh
Thermal correction to Enthalpy 0.156090 Eh
Thermal correction to Gibbs Free Energy 0.097964 Eh
Sum of electronic and zero-point Energies -1236.263270 Eh
Sum of electronic and thermal Energies -1236.248979 Eh
Sum of electronic and thermal Enthalpies -1236.248035 Eh
Sum of electronic and thermal Free Energies -1236.306160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5817 0.6885 0.0010 7.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3900 -103.6118 -98.4126 -13.2763 0.0036 -0.0072

Report data Creative Commons License
This HTML file Creative Commons License