GENERAL INFO

Title: 000007003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 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: -844.720619818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9828 1.8256 0.0000 2.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4988 -65.1169 -75.9246 -4.2470 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -844.720559344 Eh
Zero-point correction 0.135534 Eh
Thermal correction to Energy 0.143738 Eh
Thermal correction to Enthalpy 0.144683 Eh
Thermal correction to Gibbs Free Energy 0.102025 Eh
Sum of electronic and zero-point Energies -844.585025 Eh
Sum of electronic and thermal Energies -844.576821 Eh
Sum of electronic and thermal Enthalpies -844.575877 Eh
Sum of electronic and thermal Free Energies -844.618534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6064 1.3111 0.0000 2.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0262 -61.1242 -75.9234 -3.5896 0.0000 -0.0001

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