GENERAL INFO

Title: 000039942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1356.17534429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3838 4.0540 -0.5145 4.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7364 -129.7315 -126.8369 -5.7761 1.0490 1.8157

JOB |

Energies

Energy Value Units
SCF Done: -1356.17537497 Eh
Zero-point correction 0.241516 Eh
Thermal correction to Energy 0.259638 Eh
Thermal correction to Enthalpy 0.260582 Eh
Thermal correction to Gibbs Free Energy 0.192484 Eh
Sum of electronic and zero-point Energies -1355.933859 Eh
Sum of electronic and thermal Energies -1355.915737 Eh
Sum of electronic and thermal Enthalpies -1355.914793 Eh
Sum of electronic and thermal Free Energies -1355.982891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6014 3.9913 -0.3474 4.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7968 -127.5083 -126.6770 -5.8099 0.5092 1.5457

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