GENERAL INFO

Title: 000233119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO3
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: -1357.37800773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0890 -1.8942 -2.0632 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7234 -117.0002 -134.9449 -6.6483 -2.2592 -1.1498

JOB |

Energies

Energy Value Units
SCF Done: -1357.37805397 Eh
Zero-point correction 0.266440 Eh
Thermal correction to Energy 0.284616 Eh
Thermal correction to Enthalpy 0.285560 Eh
Thermal correction to Gibbs Free Energy 0.215893 Eh
Sum of electronic and zero-point Energies -1357.111614 Eh
Sum of electronic and thermal Energies -1357.093438 Eh
Sum of electronic and thermal Enthalpies -1357.092494 Eh
Sum of electronic and thermal Free Energies -1357.162161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 -1.8659 -2.3075 3.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2604 -113.3226 -134.3318 -6.6802 -3.2601 2.2513

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