GENERAL INFO

Title: 000294983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClNO3
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: -1282.47822989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5621 -0.7926 2.7005 3.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4985 -123.2466 -114.8649 -3.6057 -5.9191 -2.0893

JOB |

Energies

Energy Value Units
SCF Done: -1282.47817475 Eh
Zero-point correction 0.277145 Eh
Thermal correction to Energy 0.294744 Eh
Thermal correction to Enthalpy 0.295688 Eh
Thermal correction to Gibbs Free Energy 0.228700 Eh
Sum of electronic and zero-point Energies -1282.201030 Eh
Sum of electronic and thermal Energies -1282.183431 Eh
Sum of electronic and thermal Enthalpies -1282.182486 Eh
Sum of electronic and thermal Free Energies -1282.249475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5000 2.8644 -0.1799 3.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6388 -114.5284 -122.9171 -3.4638 5.3886 -1.6807

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