GENERAL INFO

Title: 000004755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 7 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: -1381.82366507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0889 -2.6675 -0.0274 2.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2771 -105.5314 -135.7158 19.0475 -0.6607 0.4007

JOB |

Energies

Energy Value Units
SCF Done: -1381.82368447 Eh
Zero-point correction 0.242946 Eh
Thermal correction to Energy 0.261704 Eh
Thermal correction to Enthalpy 0.262648 Eh
Thermal correction to Gibbs Free Energy 0.194667 Eh
Sum of electronic and zero-point Energies -1381.580738 Eh
Sum of electronic and thermal Energies -1381.561981 Eh
Sum of electronic and thermal Enthalpies -1381.561036 Eh
Sum of electronic and thermal Free Energies -1381.629018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 2.6496 -0.0095 2.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0220 -107.9836 -135.7376 -17.8053 -0.1066 0.1042

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