GENERAL INFO

Title: 000079314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 2 N 1 O 2
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: -1661.93156950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1942 -1.8047 0.0024 5.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9948 -125.4745 -124.8070 6.2111 0.0314 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1661.93156977 Eh
Zero-point correction 0.174218 Eh
Thermal correction to Energy 0.189245 Eh
Thermal correction to Enthalpy 0.190190 Eh
Thermal correction to Gibbs Free Energy 0.131492 Eh
Sum of electronic and zero-point Energies -1661.757351 Eh
Sum of electronic and thermal Energies -1661.742324 Eh
Sum of electronic and thermal Enthalpies -1661.741380 Eh
Sum of electronic and thermal Free Energies -1661.800078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1954 -1.8012 0.0004 5.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8894 -125.7139 -124.8070 6.9204 0.0377 0.0088

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