GENERAL INFO

Title: 000004037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1664.30910601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5898 -1.4639 0.0264 2.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4136 -120.0105 -126.0534 -4.2120 2.1659 -3.0636

JOB |

Energies

Energy Value Units
SCF Done: -1664.30911296 Eh
Zero-point correction 0.216114 Eh
Thermal correction to Energy 0.232653 Eh
Thermal correction to Enthalpy 0.233597 Eh
Thermal correction to Gibbs Free Energy 0.171199 Eh
Sum of electronic and zero-point Energies -1664.092999 Eh
Sum of electronic and thermal Energies -1664.076460 Eh
Sum of electronic and thermal Enthalpies -1664.075516 Eh
Sum of electronic and thermal Free Energies -1664.137914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6544 -0.3392 1.2992 2.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7481 -127.1958 -118.9320 1.5951 3.9065 0.8973

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