GENERAL INFO

Title: 000060905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 3 O 1
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: -1165.44249002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4883 3.0899 0.8181 7.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1807 -95.6589 -111.3884 -2.6658 -5.3290 0.4097

JOB |

Energies

Energy Value Units
SCF Done: -1165.44244858 Eh
Zero-point correction 0.265605 Eh
Thermal correction to Energy 0.283296 Eh
Thermal correction to Enthalpy 0.284241 Eh
Thermal correction to Gibbs Free Energy 0.216229 Eh
Sum of electronic and zero-point Energies -1165.176844 Eh
Sum of electronic and thermal Energies -1165.159152 Eh
Sum of electronic and thermal Enthalpies -1165.158208 Eh
Sum of electronic and thermal Free Energies -1165.226220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0687 -3.8722 0.7009 7.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9587 -94.8729 -111.3890 4.8838 2.2189 -4.1760

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