GENERAL INFO

Title: 000252080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO3
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: -1278.83946335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9200 0.1939 -0.8010 1.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2606 -107.4169 -121.7108 -4.6320 10.7395 4.4177

JOB |

Energies

Energy Value Units
SCF Done: -1278.83945571 Eh
Zero-point correction 0.205736 Eh
Thermal correction to Energy 0.222633 Eh
Thermal correction to Enthalpy 0.223577 Eh
Thermal correction to Gibbs Free Energy 0.158751 Eh
Sum of electronic and zero-point Energies -1278.633720 Eh
Sum of electronic and thermal Energies -1278.616822 Eh
Sum of electronic and thermal Enthalpies -1278.615878 Eh
Sum of electronic and thermal Free Energies -1278.680704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 0.0860 0.8222 1.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0162 -106.1133 -123.0867 1.0988 -12.0077 -0.9037

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