GENERAL INFO

Title: 000295153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO4
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: -1393.27028587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3216 -5.8442 -2.1700 7.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0925 -124.7471 -121.2059 -13.4100 -8.2957 7.8889

JOB |

Energies

Energy Value Units
SCF Done: -1393.27029887 Eh
Zero-point correction 0.240129 Eh
Thermal correction to Energy 0.258966 Eh
Thermal correction to Enthalpy 0.259910 Eh
Thermal correction to Gibbs Free Energy 0.191288 Eh
Sum of electronic and zero-point Energies -1393.030170 Eh
Sum of electronic and thermal Energies -1393.011333 Eh
Sum of electronic and thermal Enthalpies -1393.010389 Eh
Sum of electronic and thermal Free Energies -1393.079010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9557 5.7379 -1.1500 7.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4755 -112.7648 -129.5197 14.8103 -1.5284 4.6990

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