GENERAL INFO

Title: 000014370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 O 3
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: -1223.57609623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7315 0.5119 -3.2706 3.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0602 -101.3337 -113.2789 -0.3257 6.4813 5.7263

JOB |

Energies

Energy Value Units
SCF Done: -1223.57614804 Eh
Zero-point correction 0.190892 Eh
Thermal correction to Energy 0.206304 Eh
Thermal correction to Enthalpy 0.207249 Eh
Thermal correction to Gibbs Free Energy 0.146171 Eh
Sum of electronic and zero-point Energies -1223.385256 Eh
Sum of electronic and thermal Energies -1223.369844 Eh
Sum of electronic and thermal Enthalpies -1223.368899 Eh
Sum of electronic and thermal Free Energies -1223.429977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5486 1.3433 3.0637 3.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2949 -100.0884 -114.4763 -4.2927 -7.2651 -3.4047

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