GENERAL INFO

Title: 000197371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117106
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: -1129.95342905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9085 1.1687 0.9625 2.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2420 -91.1465 -110.5738 -7.3533 5.1579 -3.3423

JOB |

Energies

Energy Value Units
SCF Done: -1129.95340274 Eh
Zero-point correction 0.233633 Eh
Thermal correction to Energy 0.250597 Eh
Thermal correction to Enthalpy 0.251541 Eh
Thermal correction to Gibbs Free Energy 0.187464 Eh
Sum of electronic and zero-point Energies -1129.719770 Eh
Sum of electronic and thermal Energies -1129.702806 Eh
Sum of electronic and thermal Enthalpies -1129.701862 Eh
Sum of electronic and thermal Free Energies -1129.765939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2575 -0.6796 -0.6132 2.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3878 -89.1724 -112.3262 1.4801 -4.6264 -4.4760

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