GENERAL INFO

Title: 000039962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25925
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: -1356.16758570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7024 1.1888 -0.3441 1.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1922 -127.5029 -127.4222 -15.1276 2.6523 2.3314

JOB |

Energies

Energy Value Units
SCF Done: -1356.16755768 Eh
Zero-point correction 0.241478 Eh
Thermal correction to Energy 0.259577 Eh
Thermal correction to Enthalpy 0.260521 Eh
Thermal correction to Gibbs Free Energy 0.192334 Eh
Sum of electronic and zero-point Energies -1355.926080 Eh
Sum of electronic and thermal Energies -1355.907980 Eh
Sum of electronic and thermal Enthalpies -1355.907036 Eh
Sum of electronic and thermal Free Energies -1355.975223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7825 -1.1797 0.1501 1.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1068 -125.9254 -126.7054 16.8351 -1.2947 1.6584

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