GENERAL INFO

Title: 000295451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO4
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: -1318.35168010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9575 -0.7092 -0.5144 3.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2844 -123.0984 -120.4063 -10.4117 4.3713 -6.1022

JOB |

Energies

Energy Value Units
SCF Done: -1318.35167776 Eh
Zero-point correction 0.251512 Eh
Thermal correction to Energy 0.269667 Eh
Thermal correction to Enthalpy 0.270611 Eh
Thermal correction to Gibbs Free Energy 0.201744 Eh
Sum of electronic and zero-point Energies -1318.100166 Eh
Sum of electronic and thermal Energies -1318.082011 Eh
Sum of electronic and thermal Enthalpies -1318.081067 Eh
Sum of electronic and thermal Free Energies -1318.149934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9857 -0.4832 -0.6076 3.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8340 -119.6729 -123.1224 -11.1099 1.9742 -5.9940

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