GENERAL INFO

Title: 000294975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185842
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: -1319.30671217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9038 -2.9193 1.3743 5.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6848 -115.0595 -126.1841 11.4140 -4.5928 -6.0126

JOB |

Energies

Energy Value Units
SCF Done: -1319.30671680 Eh
Zero-point correction 0.257273 Eh
Thermal correction to Energy 0.276303 Eh
Thermal correction to Enthalpy 0.277247 Eh
Thermal correction to Gibbs Free Energy 0.207426 Eh
Sum of electronic and zero-point Energies -1319.049444 Eh
Sum of electronic and thermal Energies -1319.030414 Eh
Sum of electronic and thermal Enthalpies -1319.029469 Eh
Sum of electronic and thermal Free Energies -1319.099290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8187 -3.3256 0.0088 5.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4085 -111.5172 -128.8002 -13.7233 0.2053 -0.0315

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