GENERAL INFO

Title: 000088246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 N 1 O 1
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: -822.883856177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5240 -1.1211 2.4564 3.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8996 -49.7230 -60.2165 -2.4339 -3.5382 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -822.883867301 Eh
Zero-point correction 0.129322 Eh
Thermal correction to Energy 0.139184 Eh
Thermal correction to Enthalpy 0.140129 Eh
Thermal correction to Gibbs Free Energy 0.092606 Eh
Sum of electronic and zero-point Energies -822.754545 Eh
Sum of electronic and thermal Energies -822.744683 Eh
Sum of electronic and thermal Enthalpies -822.743739 Eh
Sum of electronic and thermal Free Energies -822.791262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9742 -1.2948 2.6432 3.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2138 -51.0070 -59.2863 -6.2823 -0.5110 0.3620

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