GENERAL INFO

Title: 000101275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -977.554498544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2211 -1.6347 0.0035 1.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0444 -86.3805 -87.0428 -8.1340 0.0001 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -977.554474959 Eh
Zero-point correction 0.198754 Eh
Thermal correction to Energy 0.211004 Eh
Thermal correction to Enthalpy 0.211949 Eh
Thermal correction to Gibbs Free Energy 0.159243 Eh
Sum of electronic and zero-point Energies -977.355721 Eh
Sum of electronic and thermal Energies -977.343471 Eh
Sum of electronic and thermal Enthalpies -977.342526 Eh
Sum of electronic and thermal Free Energies -977.395232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 1.6241 -0.0001 1.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7177 -86.5012 -87.0424 8.7112 0.0122 0.0134

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