GENERAL INFO

Title: 000053718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 1 O 3
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: -1243.21452964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1053 -0.4677 -0.8994 1.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2289 -122.4851 -114.5598 -21.7439 6.3484 7.1852

JOB |

Energies

Energy Value Units
SCF Done: -1243.21450616 Eh
Zero-point correction 0.246107 Eh
Thermal correction to Energy 0.263449 Eh
Thermal correction to Enthalpy 0.264393 Eh
Thermal correction to Gibbs Free Energy 0.199223 Eh
Sum of electronic and zero-point Energies -1242.968399 Eh
Sum of electronic and thermal Energies -1242.951057 Eh
Sum of electronic and thermal Enthalpies -1242.950113 Eh
Sum of electronic and thermal Free Energies -1243.015284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1299 -0.5183 -0.8677 1.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0282 -119.9597 -115.8072 -22.6086 7.8768 7.0853

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