GENERAL INFO

Title: 000252031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO4
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: -1201.80878019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9107 -0.8894 -0.7941 3.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1337 -93.1071 -104.2450 6.8754 -3.6398 0.4017

JOB |

Energies

Energy Value Units
SCF Done: -1201.80875453 Eh
Zero-point correction 0.188417 Eh
Thermal correction to Energy 0.204045 Eh
Thermal correction to Enthalpy 0.204989 Eh
Thermal correction to Gibbs Free Energy 0.142814 Eh
Sum of electronic and zero-point Energies -1201.620338 Eh
Sum of electronic and thermal Energies -1201.604710 Eh
Sum of electronic and thermal Enthalpies -1201.603766 Eh
Sum of electronic and thermal Free Energies -1201.665941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8876 -0.8356 -0.9266 3.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6682 -93.2871 -103.3111 7.5689 -1.9612 2.4975

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