GENERAL INFO

Title: 000066807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 1 O 2
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: -975.339997534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9395 3.0058 -0.0010 4.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2202 -58.3890 -81.6995 6.3510 0.0003 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -975.339985229 Eh
Zero-point correction 0.168367 Eh
Thermal correction to Energy 0.181065 Eh
Thermal correction to Enthalpy 0.182009 Eh
Thermal correction to Gibbs Free Energy 0.129539 Eh
Sum of electronic and zero-point Energies -975.171619 Eh
Sum of electronic and thermal Energies -975.158920 Eh
Sum of electronic and thermal Enthalpies -975.157976 Eh
Sum of electronic and thermal Free Energies -975.210447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4676 2.1426 0.0010 4.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7592 -56.5107 -81.7006 -1.4172 0.0002 -0.0019

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