GENERAL INFO

Title: 000238009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154138
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: -1278.88988373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0007 -1.8399 2.2370 6.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0703 -107.1334 -116.2942 -1.4813 -2.2150 -7.5784

JOB |

Energies

Energy Value Units
SCF Done: -1278.88990662 Eh
Zero-point correction 0.209085 Eh
Thermal correction to Energy 0.225084 Eh
Thermal correction to Enthalpy 0.226028 Eh
Thermal correction to Gibbs Free Energy 0.163459 Eh
Sum of electronic and zero-point Energies -1278.680822 Eh
Sum of electronic and thermal Energies -1278.664823 Eh
Sum of electronic and thermal Enthalpies -1278.663878 Eh
Sum of electronic and thermal Free Energies -1278.726448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0312 2.7647 -0.6153 6.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6243 -103.1549 -120.8931 -0.8789 1.7348 1.5877

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