GENERAL INFO

Title: 000294970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O
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: -1224.33136254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0646 2.0898 0.1591 2.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8367 -109.5662 -125.3082 -5.9287 -0.2182 1.1912

JOB |

Energies

Energy Value Units
SCF Done: -1224.33131233 Eh
Zero-point correction 0.266052 Eh
Thermal correction to Energy 0.284302 Eh
Thermal correction to Enthalpy 0.285246 Eh
Thermal correction to Gibbs Free Energy 0.216498 Eh
Sum of electronic and zero-point Energies -1224.065261 Eh
Sum of electronic and thermal Energies -1224.047010 Eh
Sum of electronic and thermal Enthalpies -1224.046066 Eh
Sum of electronic and thermal Free Energies -1224.114814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1971 2.0876 -0.0114 2.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6818 -109.3840 -125.3984 6.7071 0.0617 -0.0475

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