GENERAL INFO

Title: 000282923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNO2
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: -1320.19777226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4897 -1.1729 0.4028 3.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5758 -122.7493 -134.9158 8.2183 4.6110 -1.6615

JOB |

Energies

Energy Value Units
SCF Done: -1320.19776843 Eh
Zero-point correction 0.262595 Eh
Thermal correction to Energy 0.282667 Eh
Thermal correction to Enthalpy 0.283611 Eh
Thermal correction to Gibbs Free Energy 0.211230 Eh
Sum of electronic and zero-point Energies -1319.935174 Eh
Sum of electronic and thermal Energies -1319.915102 Eh
Sum of electronic and thermal Enthalpies -1319.914157 Eh
Sum of electronic and thermal Free Energies -1319.986538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4672 -1.1120 0.6743 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0584 -123.0115 -133.8073 8.3859 5.3944 -2.4235

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