GENERAL INFO

Title: 000220594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8ClNO2
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: -1202.55690576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1230 -2.3694 0.0008 4.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9644 -112.1963 -113.3235 -2.3224 0.0047 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1202.55700243 Eh
Zero-point correction 0.183932 Eh
Thermal correction to Energy 0.197628 Eh
Thermal correction to Enthalpy 0.198572 Eh
Thermal correction to Gibbs Free Energy 0.143320 Eh
Sum of electronic and zero-point Energies -1202.373070 Eh
Sum of electronic and thermal Energies -1202.359375 Eh
Sum of electronic and thermal Enthalpies -1202.358431 Eh
Sum of electronic and thermal Free Energies -1202.413682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2531 2.1272 -0.0008 4.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3518 -111.8625 -113.3254 2.9226 -0.0043 -0.0002

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