GENERAL INFO

Title: 000264047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO
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: -1089.32624068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4761 1.5054 -0.0001 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0794 -104.3417 -103.6281 0.7977 0.0000 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1089.32624413 Eh
Zero-point correction 0.173917 Eh
Thermal correction to Energy 0.185733 Eh
Thermal correction to Enthalpy 0.186677 Eh
Thermal correction to Gibbs Free Energy 0.135757 Eh
Sum of electronic and zero-point Energies -1089.152328 Eh
Sum of electronic and thermal Energies -1089.140511 Eh
Sum of electronic and thermal Enthalpies -1089.139567 Eh
Sum of electronic and thermal Free Energies -1089.190487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4519 1.5287 -0.0001 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1109 -105.1160 -103.6281 0.6852 0.0002 0.0010

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