GENERAL INFO

Title: 000269156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO2
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: -1127.60310874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0662 -2.4267 0.0001 2.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4980 -100.0027 -101.2108 1.0033 0.0021 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1127.60318940 Eh
Zero-point correction 0.191865 Eh
Thermal correction to Energy 0.206129 Eh
Thermal correction to Enthalpy 0.207073 Eh
Thermal correction to Gibbs Free Energy 0.149261 Eh
Sum of electronic and zero-point Energies -1127.411324 Eh
Sum of electronic and thermal Energies -1127.397061 Eh
Sum of electronic and thermal Enthalpies -1127.396117 Eh
Sum of electronic and thermal Free Energies -1127.453928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7183 2.5518 -0.0001 2.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7506 -98.9062 -101.2128 2.0955 -0.0024 0.0000

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