GENERAL INFO

Title: 000005507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 1 O 2
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: -1204.93852415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9592 1.1585 -0.1789 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8415 -100.6620 -113.4099 3.1328 0.0324 -3.0438

JOB |

Energies

Energy Value Units
SCF Done: -1204.93852594 Eh
Zero-point correction 0.226384 Eh
Thermal correction to Energy 0.242413 Eh
Thermal correction to Enthalpy 0.243357 Eh
Thermal correction to Gibbs Free Energy 0.181662 Eh
Sum of electronic and zero-point Energies -1204.712142 Eh
Sum of electronic and thermal Energies -1204.696113 Eh
Sum of electronic and thermal Enthalpies -1204.695169 Eh
Sum of electronic and thermal Free Energies -1204.756864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9094 1.2500 0.0521 2.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1990 -100.2850 -113.9285 -3.1107 0.3641 1.5531

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