GENERAL INFO

Title: 000206847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN2
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: -1224.04721947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6098 1.0175 0.2881 1.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7399 -110.8150 -123.1187 -11.3935 -2.9344 3.2845

JOB |

Energies

Energy Value Units
SCF Done: -1224.04721102 Eh
Zero-point correction 0.254721 Eh
Thermal correction to Energy 0.270127 Eh
Thermal correction to Enthalpy 0.271071 Eh
Thermal correction to Gibbs Free Energy 0.211528 Eh
Sum of electronic and zero-point Energies -1223.792490 Eh
Sum of electronic and thermal Energies -1223.777084 Eh
Sum of electronic and thermal Enthalpies -1223.776140 Eh
Sum of electronic and thermal Free Energies -1223.835683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6510 1.0315 0.0473 1.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1578 -109.0666 -123.9621 10.8018 0.4623 0.0033

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