GENERAL INFO

Title: 000165626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 3
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: -1202.03053240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6536 3.7374 -0.1184 3.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7088 -106.9846 -115.7015 10.1823 -0.6056 4.5888

JOB |

Energies

Energy Value Units
SCF Done: -1202.03054312 Eh
Zero-point correction 0.235477 Eh
Thermal correction to Energy 0.250956 Eh
Thermal correction to Enthalpy 0.251900 Eh
Thermal correction to Gibbs Free Energy 0.192335 Eh
Sum of electronic and zero-point Energies -1201.795066 Eh
Sum of electronic and thermal Energies -1201.779587 Eh
Sum of electronic and thermal Enthalpies -1201.778643 Eh
Sum of electronic and thermal Free Energies -1201.838208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3983 3.7745 0.0487 3.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1457 -99.9993 -115.5191 -8.5770 -1.6861 -4.2490

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