GENERAL INFO

Title: 000292751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl2NO
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: -1586.73771399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5175 1.1608 0.0613 1.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8055 -120.3023 -119.4021 5.0311 0.3152 -0.2408

JOB |

Energies

Energy Value Units
SCF Done: -1586.73775722 Eh
Zero-point correction 0.167790 Eh
Thermal correction to Energy 0.182207 Eh
Thermal correction to Enthalpy 0.183152 Eh
Thermal correction to Gibbs Free Energy 0.125282 Eh
Sum of electronic and zero-point Energies -1586.569968 Eh
Sum of electronic and thermal Energies -1586.555550 Eh
Sum of electronic and thermal Enthalpies -1586.554606 Eh
Sum of electronic and thermal Free Energies -1586.612476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4647 -1.2278 0.0047 1.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1157 -119.9592 -119.3744 -5.1020 0.0025 -0.0043

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