GENERAL INFO

Title: 000249455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl3N2
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: -1720.60070767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6685 0.0005 0.2451 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4898 -92.3353 -83.3082 -0.0013 0.1077 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1720.60070538 Eh
Zero-point correction 0.101156 Eh
Thermal correction to Energy 0.112083 Eh
Thermal correction to Enthalpy 0.113027 Eh
Thermal correction to Gibbs Free Energy 0.062783 Eh
Sum of electronic and zero-point Energies -1720.499549 Eh
Sum of electronic and thermal Energies -1720.488622 Eh
Sum of electronic and thermal Enthalpies -1720.487678 Eh
Sum of electronic and thermal Free Energies -1720.537922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6743 0.0000 -0.1330 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8044 -92.3349 -83.3029 0.0001 0.1039 0.0000

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