GENERAL INFO

Title: 000043379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 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: -1052.70604639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1596 1.7151 0.5228 2.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5181 -80.7281 -89.7840 5.3817 4.6656 13.3741

JOB |

Energies

Energy Value Units
SCF Done: -1052.70604342 Eh
Zero-point correction 0.204039 Eh
Thermal correction to Energy 0.217898 Eh
Thermal correction to Enthalpy 0.218842 Eh
Thermal correction to Gibbs Free Energy 0.160416 Eh
Sum of electronic and zero-point Energies -1052.502005 Eh
Sum of electronic and thermal Energies -1052.488145 Eh
Sum of electronic and thermal Enthalpies -1052.487201 Eh
Sum of electronic and thermal Free Energies -1052.545627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5183 1.2938 -0.7619 2.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0345 -81.7010 -86.7242 -1.9388 1.5015 -14.8999

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