GENERAL INFO

Title: 000081893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1050.31292049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6537 -0.9796 0.8331 1.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9856 -98.3832 -90.5288 1.3542 -0.4945 -11.5372

JOB |

Energies

Energy Value Units
SCF Done: -1050.31293791 Eh
Zero-point correction 0.158919 Eh
Thermal correction to Energy 0.170982 Eh
Thermal correction to Enthalpy 0.171926 Eh
Thermal correction to Gibbs Free Energy 0.118926 Eh
Sum of electronic and zero-point Energies -1050.154019 Eh
Sum of electronic and thermal Energies -1050.141956 Eh
Sum of electronic and thermal Enthalpies -1050.141012 Eh
Sum of electronic and thermal Free Energies -1050.194012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7045 -1.1670 0.4712 1.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1287 -90.1571 -98.0957 2.1503 -0.1785 -11.8364

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