GENERAL INFO

Title: 000245035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2
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: -1204.91974130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9487 2.2294 -0.0015 4.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2804 -108.3502 -107.9359 0.6532 0.0016 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1204.91974036 Eh
Zero-point correction 0.226770 Eh
Thermal correction to Energy 0.241933 Eh
Thermal correction to Enthalpy 0.242877 Eh
Thermal correction to Gibbs Free Energy 0.181195 Eh
Sum of electronic and zero-point Energies -1204.692971 Eh
Sum of electronic and thermal Energies -1204.677808 Eh
Sum of electronic and thermal Enthalpies -1204.676863 Eh
Sum of electronic and thermal Free Energies -1204.738545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9358 -2.2521 -0.0002 4.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5434 -108.3443 -107.9359 1.6718 -0.0016 0.0033

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