GENERAL INFO

Title: 000295297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO3
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: -1319.28942436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9483 -0.5594 -3.5208 3.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8051 -128.8005 -122.7497 -3.9371 -24.4700 0.6434

JOB |

Energies

Energy Value Units
SCF Done: -1319.28945270 Eh
Zero-point correction 0.258268 Eh
Thermal correction to Energy 0.276792 Eh
Thermal correction to Enthalpy 0.277736 Eh
Thermal correction to Gibbs Free Energy 0.208801 Eh
Sum of electronic and zero-point Energies -1319.031184 Eh
Sum of electronic and thermal Energies -1319.012661 Eh
Sum of electronic and thermal Enthalpies -1319.011717 Eh
Sum of electronic and thermal Free Energies -1319.080651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4999 -3.6552 0.0430 3.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6216 -116.3505 -128.8588 24.9889 -0.0546 -0.0206

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