GENERAL INFO

Title: 000150505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 1 O 3
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: -1279.99203001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7003 -3.0537 0.7786 4.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2705 -119.9453 -116.6208 6.0223 -0.2306 -4.1353

JOB |

Energies

Energy Value Units
SCF Done: -1279.99205085 Eh
Zero-point correction 0.227204 Eh
Thermal correction to Energy 0.244912 Eh
Thermal correction to Enthalpy 0.245856 Eh
Thermal correction to Gibbs Free Energy 0.179002 Eh
Sum of electronic and zero-point Energies -1279.764847 Eh
Sum of electronic and thermal Energies -1279.747139 Eh
Sum of electronic and thermal Enthalpies -1279.746195 Eh
Sum of electronic and thermal Free Energies -1279.813049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7823 2.9939 0.5952 4.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7171 -119.0096 -116.9785 7.2308 0.0971 4.2487

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