GENERAL INFO

Title: 000261759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO
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: -1167.85507571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4181 5.0045 -0.0065 5.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9036 -109.3556 -115.8514 7.8496 -0.0106 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1167.85503741 Eh
Zero-point correction 0.228451 Eh
Thermal correction to Energy 0.243026 Eh
Thermal correction to Enthalpy 0.243970 Eh
Thermal correction to Gibbs Free Energy 0.186002 Eh
Sum of electronic and zero-point Energies -1167.626586 Eh
Sum of electronic and thermal Energies -1167.612012 Eh
Sum of electronic and thermal Enthalpies -1167.611067 Eh
Sum of electronic and thermal Free Energies -1167.669036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8033 4.7992 0.0000 5.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8331 -108.4763 -115.8513 7.7102 0.0001 -0.0001

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