GENERAL INFO

Title: s_C7Cl7+_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3736
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C7Cl7
Calculation type: Geometry optimization Minimum
Method(s): RBLYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3487.82101739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.0170 0.0012 0.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2575 -97.2530 -121.8022 -0.0008 0.0195 0.1034

JOB |

Energies

Energy Value Units
SCF Done: -3487.82101739 Eh
Zero-point correction 0.047144 Eh
Thermal correction to Energy 0.061082 Eh
Thermal correction to Enthalpy 0.062026 Eh
Thermal correction to Gibbs Free Energy 0.001569 Eh
Sum of electronic and zero-point Energies -3487.773873 Eh
Sum of electronic and thermal Energies -3487.759935 Eh
Sum of electronic and thermal Enthalpies -3487.758991 Eh
Sum of electronic and thermal Free Energies -3487.819448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.0170 0.0012 0.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2575 -97.2530 -121.8022 -0.0008 0.0195 0.1034

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