GENERAL INFO

Title: 000259756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159997
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: -1166.59829067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6393 -2.8814 -0.0675 3.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9848 -103.3723 -117.1549 -10.9707 -0.1507 0.1637

JOB |

Energies

Energy Value Units
SCF Done: -1166.59830339 Eh
Zero-point correction 0.206031 Eh
Thermal correction to Energy 0.220333 Eh
Thermal correction to Enthalpy 0.221277 Eh
Thermal correction to Gibbs Free Energy 0.162050 Eh
Sum of electronic and zero-point Energies -1166.392272 Eh
Sum of electronic and thermal Energies -1166.377970 Eh
Sum of electronic and thermal Enthalpies -1166.377026 Eh
Sum of electronic and thermal Free Energies -1166.436253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8467 2.7539 -0.0025 3.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6475 -100.8697 -117.1565 -11.0128 0.0214 0.0163

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