GENERAL INFO

Title: 000292879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191021
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: -1202.52710016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2667 -1.8696 -0.0003 2.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3031 -116.3125 -113.3107 5.9389 0.0022 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1202.52708977 Eh
Zero-point correction 0.182018 Eh
Thermal correction to Energy 0.195944 Eh
Thermal correction to Enthalpy 0.196888 Eh
Thermal correction to Gibbs Free Energy 0.140066 Eh
Sum of electronic and zero-point Energies -1202.345071 Eh
Sum of electronic and thermal Energies -1202.331146 Eh
Sum of electronic and thermal Enthalpies -1202.330202 Eh
Sum of electronic and thermal Free Energies -1202.387024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0805 -1.9831 0.0003 2.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9233 -115.3553 -113.3098 9.1090 -0.0003 0.0014

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