GENERAL INFO

Title: 000026522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 7
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: -3604.52441475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5684 -0.0004 0.0074 1.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0903 -148.3148 -149.6592 0.0027 -9.1415 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3604.52437703 Eh
Zero-point correction 0.146197 Eh
Thermal correction to Energy 0.163085 Eh
Thermal correction to Enthalpy 0.164029 Eh
Thermal correction to Gibbs Free Energy 0.100534 Eh
Sum of electronic and zero-point Energies -3604.378180 Eh
Sum of electronic and thermal Energies -3604.361292 Eh
Sum of electronic and thermal Enthalpies -3604.360348 Eh
Sum of electronic and thermal Free Energies -3604.423843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5682 0.0005 0.0367 1.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0329 -148.3147 -149.1476 0.0014 9.0240 -0.0003

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