GENERAL INFO

Title: 000290842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182335
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: -1319.31666332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2270 0.5511 -0.5059 4.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7951 -108.4632 -129.2825 2.9022 4.5633 -4.8934

JOB |

Energies

Energy Value Units
SCF Done: -1319.31663010 Eh
Zero-point correction 0.258560 Eh
Thermal correction to Energy 0.276937 Eh
Thermal correction to Enthalpy 0.277881 Eh
Thermal correction to Gibbs Free Energy 0.210255 Eh
Sum of electronic and zero-point Energies -1319.058070 Eh
Sum of electronic and thermal Energies -1319.039693 Eh
Sum of electronic and thermal Enthalpies -1319.038749 Eh
Sum of electronic and thermal Free Energies -1319.106375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1214 -0.8107 -0.8859 4.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8596 -107.7664 -129.0900 2.8835 -5.4755 2.2117

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