GENERAL INFO

Title: 000208611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -900.370874852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6288 -1.2882 0.0001 5.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0711 -49.3350 -77.7714 1.3853 -0.0007 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -900.370900319 Eh
Zero-point correction 0.164772 Eh
Thermal correction to Energy 0.174521 Eh
Thermal correction to Enthalpy 0.175465 Eh
Thermal correction to Gibbs Free Energy 0.129410 Eh
Sum of electronic and zero-point Energies -900.206128 Eh
Sum of electronic and thermal Energies -900.196379 Eh
Sum of electronic and thermal Enthalpies -900.195435 Eh
Sum of electronic and thermal Free Energies -900.241491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4406 -0.7752 0.0002 7.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1480 -49.5477 -77.7708 1.1959 -0.0009 -0.0002

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