GENERAL INFO

Title: 000252244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO3
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: -1278.84915512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2967 -0.9027 -0.8739 1.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6112 -124.2060 -121.5977 -5.1844 -7.8188 -11.6731

JOB |

Energies

Energy Value Units
SCF Done: -1278.84914531 Eh
Zero-point correction 0.207285 Eh
Thermal correction to Energy 0.223340 Eh
Thermal correction to Enthalpy 0.224285 Eh
Thermal correction to Gibbs Free Energy 0.161444 Eh
Sum of electronic and zero-point Energies -1278.641860 Eh
Sum of electronic and thermal Energies -1278.625805 Eh
Sum of electronic and thermal Enthalpies -1278.624861 Eh
Sum of electronic and thermal Free Energies -1278.687701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0386 -1.4746 -0.0792 1.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8161 -130.8741 -110.8846 -14.7231 -2.2563 2.4001

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