GENERAL INFO

Title: 000292792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO2
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: -1244.16857243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9968 4.6045 0.1537 5.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1168 -109.5267 -122.1987 -9.5900 -1.7652 3.0993

JOB |

Energies

Energy Value Units
SCF Done: -1244.16856233 Eh
Zero-point correction 0.254679 Eh
Thermal correction to Energy 0.272150 Eh
Thermal correction to Enthalpy 0.273094 Eh
Thermal correction to Gibbs Free Energy 0.207218 Eh
Sum of electronic and zero-point Energies -1243.913883 Eh
Sum of electronic and thermal Energies -1243.896413 Eh
Sum of electronic and thermal Enthalpies -1243.895468 Eh
Sum of electronic and thermal Free Energies -1243.961345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9174 4.6558 0.1354 5.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0971 -110.0299 -122.5084 11.1307 -0.8568 -2.0579

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