GENERAL INFO

Title: 000270696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172619
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: -1089.36108812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3731 -4.8566 -0.0003 4.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1183 -99.6908 -103.5285 -3.4096 -0.0011 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1089.36116771 Eh
Zero-point correction 0.174950 Eh
Thermal correction to Energy 0.186766 Eh
Thermal correction to Enthalpy 0.187710 Eh
Thermal correction to Gibbs Free Energy 0.136645 Eh
Sum of electronic and zero-point Energies -1089.186217 Eh
Sum of electronic and thermal Energies -1089.174402 Eh
Sum of electronic and thermal Enthalpies -1089.173458 Eh
Sum of electronic and thermal Free Energies -1089.224523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2980 4.8617 -0.0003 4.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2534 -99.1236 -103.5315 -3.0162 0.0007 0.0033

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