GENERAL INFO

Title: 000296325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO
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: -938.307862948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5851 -1.7006 -0.3773 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7843 -79.4267 -80.4015 -0.7542 0.6778 -0.2320

JOB |

Energies

Energy Value Units
SCF Done: -938.307846970 Eh
Zero-point correction 0.170851 Eh
Thermal correction to Energy 0.181877 Eh
Thermal correction to Enthalpy 0.182821 Eh
Thermal correction to Gibbs Free Energy 0.132329 Eh
Sum of electronic and zero-point Energies -938.136996 Eh
Sum of electronic and thermal Energies -938.125970 Eh
Sum of electronic and thermal Enthalpies -938.125026 Eh
Sum of electronic and thermal Free Energies -938.175518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2182 -2.0156 0.0206 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0341 -80.6336 -80.3644 1.7760 0.0196 -0.0446

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