GENERAL INFO

Title: 000290288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClN2
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: -1222.86650394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2393 3.0664 -0.0008 3.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7235 -123.6893 -116.4706 5.8886 -0.0114 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -1222.86652853 Eh
Zero-point correction 0.230322 Eh
Thermal correction to Energy 0.244628 Eh
Thermal correction to Enthalpy 0.245572 Eh
Thermal correction to Gibbs Free Energy 0.187910 Eh
Sum of electronic and zero-point Energies -1222.636207 Eh
Sum of electronic and thermal Energies -1222.621901 Eh
Sum of electronic and thermal Enthalpies -1222.620956 Eh
Sum of electronic and thermal Free Energies -1222.678618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0228 -3.2132 -0.0016 3.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7955 -123.5614 -116.4708 -6.7832 0.0058 -0.0191

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