GENERAL INFO

Title: 000295057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185773
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: -1224.32641169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6667 -3.1917 -0.0008 4.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0505 -109.9689 -125.4228 12.9880 0.0062 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1224.32640018 Eh
Zero-point correction 0.266435 Eh
Thermal correction to Energy 0.284417 Eh
Thermal correction to Enthalpy 0.285362 Eh
Thermal correction to Gibbs Free Energy 0.218817 Eh
Sum of electronic and zero-point Energies -1224.059965 Eh
Sum of electronic and thermal Energies -1224.041983 Eh
Sum of electronic and thermal Enthalpies -1224.041039 Eh
Sum of electronic and thermal Free Energies -1224.107583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5192 -3.3098 -0.0004 4.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5516 -109.8746 -125.4229 -13.2073 0.0013 0.0039

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