GENERAL INFO

Title: 000096854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 2 N 2 O 1
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: -1641.98598459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1095 -4.4192 0.0299 4.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4077 -123.6318 -126.8561 4.5322 0.1474 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -1641.98598415 Eh
Zero-point correction 0.183551 Eh
Thermal correction to Energy 0.199137 Eh
Thermal correction to Enthalpy 0.200082 Eh
Thermal correction to Gibbs Free Energy 0.137276 Eh
Sum of electronic and zero-point Energies -1641.802433 Eh
Sum of electronic and thermal Energies -1641.786847 Eh
Sum of electronic and thermal Enthalpies -1641.785903 Eh
Sum of electronic and thermal Free Energies -1641.848709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1005 -4.4236 0.0011 4.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9231 -123.1025 -126.8570 -7.3233 -0.0103 -0.0128

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