GENERAL INFO

Title: 000174612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 1 O 4
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: -1356.40106908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1836 3.2712 -1.4360 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2262 -115.6986 -127.4281 1.0783 -3.2675 -5.3816

JOB |

Energies

Energy Value Units
SCF Done: -1356.40107285 Eh
Zero-point correction 0.259707 Eh
Thermal correction to Energy 0.277033 Eh
Thermal correction to Enthalpy 0.277978 Eh
Thermal correction to Gibbs Free Energy 0.212512 Eh
Sum of electronic and zero-point Energies -1356.141366 Eh
Sum of electronic and thermal Energies -1356.124039 Eh
Sum of electronic and thermal Enthalpies -1356.123095 Eh
Sum of electronic and thermal Free Energies -1356.188561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1849 3.2868 -1.3988 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5857 -115.8071 -127.3990 0.2411 -2.7697 -5.3464

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