GENERAL INFO

Title: 000111017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1319.32237223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9707 -0.9575 -0.1016 5.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0809 -124.5301 -127.9406 -7.2089 -0.0567 0.4381

JOB |

Energies

Energy Value Units
SCF Done: -1319.32239799 Eh
Zero-point correction 0.261990 Eh
Thermal correction to Energy 0.278416 Eh
Thermal correction to Enthalpy 0.279360 Eh
Thermal correction to Gibbs Free Energy 0.214825 Eh
Sum of electronic and zero-point Energies -1319.060408 Eh
Sum of electronic and thermal Energies -1319.043982 Eh
Sum of electronic and thermal Enthalpies -1319.043038 Eh
Sum of electronic and thermal Free Energies -1319.107573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0357 -0.5201 0.0846 5.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7801 -123.0241 -127.9608 7.3145 0.2212 -0.3249

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