GENERAL INFO

Title: 000041972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1052.44045899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5448 0.2367 -0.3966 3.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3169 -97.5788 -91.1946 -15.3511 -2.9771 -3.9020

JOB |

Energies

Energy Value Units
SCF Done: -1052.44040750 Eh
Zero-point correction 0.187878 Eh
Thermal correction to Energy 0.201098 Eh
Thermal correction to Enthalpy 0.202042 Eh
Thermal correction to Gibbs Free Energy 0.146121 Eh
Sum of electronic and zero-point Energies -1052.252530 Eh
Sum of electronic and thermal Energies -1052.239310 Eh
Sum of electronic and thermal Enthalpies -1052.238365 Eh
Sum of electronic and thermal Free Energies -1052.294286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5322 0.4329 0.3423 3.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9605 -96.1451 -90.8180 16.4461 -3.0723 3.0470

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