GENERAL INFO

Title: 000025290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1396.62064276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2340 0.5147 -1.0087 3.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0586 -140.4033 -134.4944 12.1016 1.4237 -2.7241

JOB |

Energies

Energy Value Units
SCF Done: -1396.62069516 Eh
Zero-point correction 0.291247 Eh
Thermal correction to Energy 0.312078 Eh
Thermal correction to Enthalpy 0.313022 Eh
Thermal correction to Gibbs Free Energy 0.238758 Eh
Sum of electronic and zero-point Energies -1396.329448 Eh
Sum of electronic and thermal Energies -1396.308617 Eh
Sum of electronic and thermal Enthalpies -1396.307673 Eh
Sum of electronic and thermal Free Energies -1396.381937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1941 0.7168 1.0110 3.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3452 -138.7929 -134.3338 -14.7732 1.4494 2.0732

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