GENERAL INFO

Title: 000017169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11910
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: -1223.58341862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4104 1.0242 2.9006 3.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3268 -99.0940 -112.1302 0.1495 0.4339 -2.3241

JOB |

Energies

Energy Value Units
SCF Done: -1223.58340768 Eh
Zero-point correction 0.191630 Eh
Thermal correction to Energy 0.206442 Eh
Thermal correction to Enthalpy 0.207386 Eh
Thermal correction to Gibbs Free Energy 0.148594 Eh
Sum of electronic and zero-point Energies -1223.391777 Eh
Sum of electronic and thermal Energies -1223.376966 Eh
Sum of electronic and thermal Enthalpies -1223.376021 Eh
Sum of electronic and thermal Free Energies -1223.434814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4644 -1.1357 2.8122 3.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8067 -99.1126 -111.9163 -0.0878 0.4274 2.4856

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