GENERAL INFO

Title: 000269181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2
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: -1146.76705795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4272 2.7054 -1.1541 3.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7721 -99.1311 -114.4489 1.4316 3.2713 4.5848

JOB |

Energies

Energy Value Units
SCF Done: -1146.76704309 Eh
Zero-point correction 0.218746 Eh
Thermal correction to Energy 0.233291 Eh
Thermal correction to Enthalpy 0.234235 Eh
Thermal correction to Gibbs Free Energy 0.176642 Eh
Sum of electronic and zero-point Energies -1146.548297 Eh
Sum of electronic and thermal Energies -1146.533752 Eh
Sum of electronic and thermal Enthalpies -1146.532808 Eh
Sum of electronic and thermal Free Energies -1146.590401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4296 -1.4237 -2.5723 3.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9985 -100.0904 -113.1085 4.4949 -2.6411 5.1052

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