GENERAL INFO

Title: 000295386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO4
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: -1432.53384165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3882 0.8872 0.7096 1.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3988 -127.3751 -134.7860 22.5245 11.6805 6.4161

JOB |

Energies

Energy Value Units
SCF Done: -1432.53387150 Eh
Zero-point correction 0.267894 Eh
Thermal correction to Energy 0.288466 Eh
Thermal correction to Enthalpy 0.289410 Eh
Thermal correction to Gibbs Free Energy 0.214428 Eh
Sum of electronic and zero-point Energies -1432.265978 Eh
Sum of electronic and thermal Energies -1432.245405 Eh
Sum of electronic and thermal Enthalpies -1432.244461 Eh
Sum of electronic and thermal Free Energies -1432.319443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4094 1.1027 0.2408 1.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9181 -122.5396 -138.3536 24.5948 0.3668 1.5144

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