GENERAL INFO

Title: 000020925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 1 O 3
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: -1205.14882570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8903 -2.2207 1.5892 3.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4434 -97.5930 -110.4746 5.4030 5.2133 0.9410

JOB |

Energies

Energy Value Units
SCF Done: -1205.14882388 Eh
Zero-point correction 0.239553 Eh
Thermal correction to Energy 0.256861 Eh
Thermal correction to Enthalpy 0.257805 Eh
Thermal correction to Gibbs Free Energy 0.193639 Eh
Sum of electronic and zero-point Energies -1204.909271 Eh
Sum of electronic and thermal Energies -1204.891963 Eh
Sum of electronic and thermal Enthalpies -1204.891019 Eh
Sum of electronic and thermal Free Energies -1204.955185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4049 1.6166 -1.6232 3.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2585 -94.3247 -110.5390 -6.2177 -4.9099 1.4560

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