GENERAL INFO

Title: 000249117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN2O2
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: -1261.41169248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1914 -0.0715 -0.7559 0.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2932 -127.1043 -112.2056 17.1458 4.1389 -1.0255

JOB |

Energies

Energy Value Units
SCF Done: -1261.41164852 Eh
Zero-point correction 0.267809 Eh
Thermal correction to Energy 0.284641 Eh
Thermal correction to Enthalpy 0.285585 Eh
Thermal correction to Gibbs Free Energy 0.221642 Eh
Sum of electronic and zero-point Energies -1261.143840 Eh
Sum of electronic and thermal Energies -1261.127008 Eh
Sum of electronic and thermal Enthalpies -1261.126063 Eh
Sum of electronic and thermal Free Energies -1261.190006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2353 0.0623 0.7444 0.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2694 -126.3073 -111.7659 -16.8553 -2.4044 -0.1178

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