GENERAL INFO

Title: 000298397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2N2
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: -1566.78631467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6990 1.3634 0.7195 9.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4974 -123.8315 -123.0528 -6.2396 -4.5949 -1.7158

JOB |

Energies

Energy Value Units
SCF Done: -1566.78633134 Eh
Zero-point correction 0.174860 Eh
Thermal correction to Energy 0.191181 Eh
Thermal correction to Enthalpy 0.192125 Eh
Thermal correction to Gibbs Free Energy 0.128970 Eh
Sum of electronic and zero-point Energies -1566.611471 Eh
Sum of electronic and thermal Energies -1566.595150 Eh
Sum of electronic and thermal Enthalpies -1566.594206 Eh
Sum of electronic and thermal Free Energies -1566.657361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7644 -1.0401 -0.1459 9.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0329 -124.4538 -121.7139 7.2189 1.2253 -0.3799

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