GENERAL INFO

Title: 000006799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 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: -1110.37711975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7958 2.1940 -0.3001 2.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2469 -108.6154 -98.7067 -7.9474 -2.8523 -3.4041

JOB |

Energies

Energy Value Units
SCF Done: -1110.37712560 Eh
Zero-point correction 0.181796 Eh
Thermal correction to Energy 0.194728 Eh
Thermal correction to Enthalpy 0.195672 Eh
Thermal correction to Gibbs Free Energy 0.141309 Eh
Sum of electronic and zero-point Energies -1110.195329 Eh
Sum of electronic and thermal Energies -1110.182398 Eh
Sum of electronic and thermal Enthalpies -1110.181454 Eh
Sum of electronic and thermal Free Energies -1110.235816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7666 -2.2318 0.1586 2.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3696 -108.3608 -99.7845 7.9141 3.2087 -4.2804

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