GENERAL INFO

Title: 000070798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46792
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: -977.558374614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5414 -1.0651 1.4426 1.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9286 -78.9440 -90.9432 1.3699 0.3166 4.3522

JOB |

Energies

Energy Value Units
SCF Done: -977.558373375 Eh
Zero-point correction 0.198168 Eh
Thermal correction to Energy 0.211460 Eh
Thermal correction to Enthalpy 0.212404 Eh
Thermal correction to Gibbs Free Energy 0.157521 Eh
Sum of electronic and zero-point Energies -977.360206 Eh
Sum of electronic and thermal Energies -977.346913 Eh
Sum of electronic and thermal Enthalpies -977.345969 Eh
Sum of electronic and thermal Free Energies -977.400852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3399 1.2523 -1.3509 1.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7138 -80.4201 -89.8726 -2.7551 1.6511 5.7786

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