GENERAL INFO

Title: 000007143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -860.965611571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6618 -0.4320 0.0012 3.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8526 -50.8930 -70.2547 3.8194 0.0028 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -860.965622662 Eh
Zero-point correction 0.137137 Eh
Thermal correction to Energy 0.147009 Eh
Thermal correction to Enthalpy 0.147954 Eh
Thermal correction to Gibbs Free Energy 0.102005 Eh
Sum of electronic and zero-point Energies -860.828486 Eh
Sum of electronic and thermal Energies -860.818613 Eh
Sum of electronic and thermal Enthalpies -860.817669 Eh
Sum of electronic and thermal Free Energies -860.863618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6862 0.0649 -0.0012 3.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1606 -50.1615 -70.2545 -1.2547 0.0035 0.0030

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