GENERAL INFO

Title: 000089373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58106
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: -1280.05970299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7572 1.6268 -2.0932 3.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4520 -123.9386 -120.0217 -0.4056 4.6612 -8.6614

JOB |

Energies

Energy Value Units
SCF Done: -1280.05971135 Eh
Zero-point correction 0.233269 Eh
Thermal correction to Energy 0.248406 Eh
Thermal correction to Enthalpy 0.249351 Eh
Thermal correction to Gibbs Free Energy 0.189512 Eh
Sum of electronic and zero-point Energies -1279.826442 Eh
Sum of electronic and thermal Energies -1279.811305 Eh
Sum of electronic and thermal Enthalpies -1279.810361 Eh
Sum of electronic and thermal Free Energies -1279.870200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8333 -2.0778 1.5619 3.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2914 -118.6712 -124.6450 1.0426 -4.2574 -8.6702

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