GENERAL INFO

Title: 000093267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 N 2 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: -1374.63154075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2402 -3.6864 -0.7442 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5343 -144.9935 -120.0781 0.3797 0.8844 1.7365

JOB |

Energies

Energy Value Units
SCF Done: -1374.63145660 Eh
Zero-point correction 0.277252 Eh
Thermal correction to Energy 0.295764 Eh
Thermal correction to Enthalpy 0.296708 Eh
Thermal correction to Gibbs Free Energy 0.230471 Eh
Sum of electronic and zero-point Energies -1374.354205 Eh
Sum of electronic and thermal Energies -1374.335693 Eh
Sum of electronic and thermal Enthalpies -1374.334748 Eh
Sum of electronic and thermal Free Energies -1374.400986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8935 3.8699 1.4084 5.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4010 -143.5481 -120.2284 -3.1780 -1.0635 -2.2668

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