GENERAL INFO

Title: D7h_s_C7Cl7+_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3737
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3487.81890588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4678 -96.5109 -123.3431 0.0110 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3487.81890588 Eh
Zero-point correction 0.047059 Eh
Thermal correction to Energy 0.059125 Eh
Thermal correction to Enthalpy 0.060070 Eh
Thermal correction to Gibbs Free Energy 0.006435 Eh
Sum of electronic and zero-point Energies -3487.771847 Eh
Sum of electronic and thermal Energies -3487.759780 Eh
Sum of electronic and thermal Enthalpies -3487.758836 Eh
Sum of electronic and thermal Free Energies -3487.812471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4678 -96.5109 -123.3431 0.0110 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License