GENERAL INFO

Title: 000067037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 1 N 1 O 3
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: -1278.87360634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6982 4.3970 -3.4948 5.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8159 -109.2690 -111.5272 -4.9733 1.4885 3.5183

JOB |

Energies

Energy Value Units
SCF Done: -1278.87365460 Eh
Zero-point correction 0.207562 Eh
Thermal correction to Energy 0.224457 Eh
Thermal correction to Enthalpy 0.225401 Eh
Thermal correction to Gibbs Free Energy 0.161096 Eh
Sum of electronic and zero-point Energies -1278.666093 Eh
Sum of electronic and thermal Energies -1278.649198 Eh
Sum of electronic and thermal Enthalpies -1278.648253 Eh
Sum of electronic and thermal Free Energies -1278.712559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5181 -4.3480 -3.6366 5.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6403 -113.1391 -108.7908 3.9776 6.2261 -3.1532

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