GENERAL INFO

Title: 000295156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO3
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: -1318.14498636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8260 0.4194 3.6530 6.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9862 -123.1060 -112.4801 -3.2774 1.4130 -4.9913

JOB |

Energies

Energy Value Units
SCF Done: -1318.14495225 Eh
Zero-point correction 0.236331 Eh
Thermal correction to Energy 0.253989 Eh
Thermal correction to Enthalpy 0.254933 Eh
Thermal correction to Gibbs Free Energy 0.189066 Eh
Sum of electronic and zero-point Energies -1317.908621 Eh
Sum of electronic and thermal Energies -1317.890963 Eh
Sum of electronic and thermal Enthalpies -1317.890019 Eh
Sum of electronic and thermal Free Energies -1317.955886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0380 3.1674 0.9853 6.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9308 -110.8475 -125.3782 -0.4786 1.7705 -2.9900

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