GENERAL INFO

Title: 000234114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2
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: -1458.69348576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4909 -90.6918 -114.0117 3.2505 -0.0121 -0.0231

JOB |

Energies

Energy Value Units
SCF Done: -1458.69349750 Eh
Zero-point correction 0.191857 Eh
Thermal correction to Energy 0.205892 Eh
Thermal correction to Enthalpy 0.206837 Eh
Thermal correction to Gibbs Free Energy 0.148202 Eh
Sum of electronic and zero-point Energies -1458.501640 Eh
Sum of electronic and thermal Energies -1458.487605 Eh
Sum of electronic and thermal Enthalpies -1458.486661 Eh
Sum of electronic and thermal Free Energies -1458.545296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5862 -90.5941 -114.0116 2.5271 0.0000 0.0001

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