GENERAL INFO

Title: 000295056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185771
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: -1224.32352382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4657 2.6152 0.1157 3.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6968 -106.5576 -125.9958 -7.4306 -0.4192 0.4339

JOB |

Energies

Energy Value Units
SCF Done: -1224.32351371 Eh
Zero-point correction 0.266811 Eh
Thermal correction to Energy 0.284743 Eh
Thermal correction to Enthalpy 0.285687 Eh
Thermal correction to Gibbs Free Energy 0.217536 Eh
Sum of electronic and zero-point Energies -1224.056702 Eh
Sum of electronic and thermal Energies -1224.038771 Eh
Sum of electronic and thermal Enthalpies -1224.037827 Eh
Sum of electronic and thermal Free Energies -1224.105978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3507 -2.7211 0.0372 3.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7464 -106.4087 -126.0062 -7.5049 0.1577 0.1982

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