GENERAL INFO

Title: 000260180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO3
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: -1281.23193200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2893 -4.1361 -1.9380 5.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7590 -132.0028 -117.3708 -3.1966 7.9521 0.4587

JOB |

Energies

Energy Value Units
SCF Done: -1281.23200325 Eh
Zero-point correction 0.252715 Eh
Thermal correction to Energy 0.270893 Eh
Thermal correction to Enthalpy 0.271837 Eh
Thermal correction to Gibbs Free Energy 0.204268 Eh
Sum of electronic and zero-point Energies -1280.979289 Eh
Sum of electronic and thermal Energies -1280.961111 Eh
Sum of electronic and thermal Enthalpies -1280.960166 Eh
Sum of electronic and thermal Free Energies -1281.027735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4795 -4.3166 1.1492 5.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3737 -129.5875 -119.4013 2.8978 4.5341 -1.8260

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