GENERAL INFO

Title: 000133669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1129.96869051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4925 3.3583 -0.9571 4.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1103 -98.2237 -108.1951 2.9089 -5.8635 0.3299

JOB |

Energies

Energy Value Units
SCF Done: -1129.96863442 Eh
Zero-point correction 0.237384 Eh
Thermal correction to Energy 0.252397 Eh
Thermal correction to Enthalpy 0.253342 Eh
Thermal correction to Gibbs Free Energy 0.195873 Eh
Sum of electronic and zero-point Energies -1129.731250 Eh
Sum of electronic and thermal Energies -1129.716237 Eh
Sum of electronic and thermal Enthalpies -1129.715293 Eh
Sum of electronic and thermal Free Energies -1129.772761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5455 3.4309 0.2211 4.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3825 -97.9969 -107.7797 -3.5262 -4.5029 -2.7594

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