GENERAL INFO

Title: 000224797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO
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: -1166.62301395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9681 -1.6504 -0.0009 5.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4959 -105.4005 -106.5529 7.4885 0.0141 0.0427

JOB |

Energies

Energy Value Units
SCF Done: -1166.62301682 Eh
Zero-point correction 0.205870 Eh
Thermal correction to Energy 0.219549 Eh
Thermal correction to Enthalpy 0.220493 Eh
Thermal correction to Gibbs Free Energy 0.164115 Eh
Sum of electronic and zero-point Energies -1166.417146 Eh
Sum of electronic and thermal Energies -1166.403468 Eh
Sum of electronic and thermal Enthalpies -1166.402524 Eh
Sum of electronic and thermal Free Energies -1166.458901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9752 -1.6288 0.0038 5.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0707 -105.2181 -106.5531 6.5479 -0.0072 0.0386

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