GENERAL INFO

Title: 000271558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNO2
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: -1089.57124466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7401 2.3021 0.4302 2.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1339 -75.4480 -94.8703 -6.7325 4.2025 -0.6590

JOB |

Energies

Energy Value Units
SCF Done: -1089.57127390 Eh
Zero-point correction 0.186427 Eh
Thermal correction to Energy 0.199613 Eh
Thermal correction to Enthalpy 0.200557 Eh
Thermal correction to Gibbs Free Energy 0.145291 Eh
Sum of electronic and zero-point Energies -1089.384847 Eh
Sum of electronic and thermal Energies -1089.371661 Eh
Sum of electronic and thermal Enthalpies -1089.370717 Eh
Sum of electronic and thermal Free Energies -1089.425983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9869 2.1020 0.3830 2.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1179 -74.2484 -94.9742 -2.2340 4.5190 -1.1583

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