GENERAL INFO

Title: 000224378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131092
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: -1166.61394428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4651 -2.1711 -1.0564 2.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9648 -98.2444 -112.8409 -5.6174 3.4413 -5.2770

JOB |

Energies

Energy Value Units
SCF Done: -1166.61392847 Eh
Zero-point correction 0.205766 Eh
Thermal correction to Energy 0.220003 Eh
Thermal correction to Enthalpy 0.220947 Eh
Thermal correction to Gibbs Free Energy 0.163946 Eh
Sum of electronic and zero-point Energies -1166.408163 Eh
Sum of electronic and thermal Energies -1166.393925 Eh
Sum of electronic and thermal Enthalpies -1166.392981 Eh
Sum of electronic and thermal Free Energies -1166.449983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4490 -1.1875 -2.1130 2.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4444 -97.9955 -112.3159 -7.2332 -0.0421 5.1151

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