GENERAL INFO

Title: 000245509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2
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: -1615.69088273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.1329 -0.0013 3.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5238 -132.4910 -126.5301 -0.0001 0.6088 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1615.69080981 Eh
Zero-point correction 0.302398 Eh
Thermal correction to Energy 0.322348 Eh
Thermal correction to Enthalpy 0.323292 Eh
Thermal correction to Gibbs Free Energy 0.251233 Eh
Sum of electronic and zero-point Energies -1615.388412 Eh
Sum of electronic and thermal Energies -1615.368462 Eh
Sum of electronic and thermal Enthalpies -1615.367518 Eh
Sum of electronic and thermal Free Energies -1615.439577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 3.1319 0.0000 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6548 -130.6448 -127.3984 -0.0095 4.6212 -0.0025

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