GENERAL INFO

Title: 000178110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 N 2 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: -1222.13165278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0491 2.4935 -0.7963 2.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4124 -122.8845 -108.7586 -16.8914 -6.0107 2.6100

JOB |

Energies

Energy Value Units
SCF Done: -1222.13169891 Eh
Zero-point correction 0.239057 Eh
Thermal correction to Energy 0.254641 Eh
Thermal correction to Enthalpy 0.255585 Eh
Thermal correction to Gibbs Free Energy 0.194991 Eh
Sum of electronic and zero-point Energies -1221.892642 Eh
Sum of electronic and thermal Energies -1221.877058 Eh
Sum of electronic and thermal Enthalpies -1221.876114 Eh
Sum of electronic and thermal Free Energies -1221.936708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0858 2.4199 0.9960 2.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1121 -119.4856 -108.9963 17.2677 -4.5410 -4.5464

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