GENERAL INFO

Title: 000279575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO4
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: -1355.08100946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9883 -3.9862 1.1823 7.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9178 -112.3507 -123.8534 2.9532 -4.3543 2.8140

JOB |

Energies

Energy Value Units
SCF Done: -1355.08100661 Eh
Zero-point correction 0.233553 Eh
Thermal correction to Energy 0.251427 Eh
Thermal correction to Enthalpy 0.252371 Eh
Thermal correction to Gibbs Free Energy 0.183996 Eh
Sum of electronic and zero-point Energies -1354.847454 Eh
Sum of electronic and thermal Energies -1354.829580 Eh
Sum of electronic and thermal Enthalpies -1354.828636 Eh
Sum of electronic and thermal Free Energies -1354.897011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0428 -3.3413 -2.3386 7.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8539 -119.2300 -116.2210 1.6884 2.0139 5.2948

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