GENERAL INFO

Title: 000248777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17ClN2
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: -1378.64812027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2874 0.8091 2.0971 2.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6850 -151.2640 -139.7530 -6.8335 6.9343 11.5504

JOB |

Energies

Energy Value Units
SCF Done: -1378.64812890 Eh
Zero-point correction 0.319914 Eh
Thermal correction to Energy 0.339739 Eh
Thermal correction to Enthalpy 0.340683 Eh
Thermal correction to Gibbs Free Energy 0.268246 Eh
Sum of electronic and zero-point Energies -1378.328215 Eh
Sum of electronic and thermal Energies -1378.308390 Eh
Sum of electronic and thermal Enthalpies -1378.307446 Eh
Sum of electronic and thermal Free Energies -1378.379883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0242 -1.0917 2.1140 2.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3928 -147.3953 -138.4864 -9.0164 -8.9787 -8.0722

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