GENERAL INFO

Title: 000236003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136763
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: -1166.64097563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2660 5.3285 -1.5642 5.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8826 -114.5144 -110.6446 14.2581 -5.5537 -3.7088

JOB |

Energies

Energy Value Units
SCF Done: -1166.64094177 Eh
Zero-point correction 0.207551 Eh
Thermal correction to Energy 0.221617 Eh
Thermal correction to Enthalpy 0.222561 Eh
Thermal correction to Gibbs Free Energy 0.165523 Eh
Sum of electronic and zero-point Energies -1166.433391 Eh
Sum of electronic and thermal Energies -1166.419325 Eh
Sum of electronic and thermal Enthalpies -1166.418381 Eh
Sum of electronic and thermal Free Energies -1166.475419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4072 -5.4635 -0.7794 5.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9289 -110.4437 -114.1794 -17.6562 -1.3632 -4.1609

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