GENERAL INFO

Title: 000295189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185652
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: -1224.32902419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5101 -2.8363 -0.0011 2.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7516 -113.5170 -125.4319 7.9043 0.0005 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1224.32905484 Eh
Zero-point correction 0.266859 Eh
Thermal correction to Energy 0.284668 Eh
Thermal correction to Enthalpy 0.285612 Eh
Thermal correction to Gibbs Free Energy 0.219752 Eh
Sum of electronic and zero-point Energies -1224.062196 Eh
Sum of electronic and thermal Energies -1224.044387 Eh
Sum of electronic and thermal Enthalpies -1224.043443 Eh
Sum of electronic and thermal Free Energies -1224.109303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4111 2.8523 0.0000 2.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2072 -114.1313 -125.4324 -8.7043 0.0015 -0.0022

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