GENERAL INFO

Title: 000276278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNO2
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: -1279.84433555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1639 2.3996 -0.2296 2.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8840 -103.3982 -126.4385 -14.6733 1.4203 -1.9982

JOB |

Energies

Energy Value Units
SCF Done: -1279.84434031 Eh
Zero-point correction 0.216212 Eh
Thermal correction to Energy 0.232172 Eh
Thermal correction to Enthalpy 0.233117 Eh
Thermal correction to Gibbs Free Energy 0.170552 Eh
Sum of electronic and zero-point Energies -1279.628128 Eh
Sum of electronic and thermal Energies -1279.612168 Eh
Sum of electronic and thermal Enthalpies -1279.611224 Eh
Sum of electronic and thermal Free Energies -1279.673788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4152 -2.2712 0.0770 2.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0169 -99.9913 -126.6234 11.6754 -0.4252 -0.1485

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