GENERAL INFO

Title: 000261521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClN
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: -1168.76677594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3359 -2.3037 -2.6552 3.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7314 -117.8764 -116.1495 -4.7647 -5.2112 7.9567

JOB |

Energies

Energy Value Units
SCF Done: -1168.76676144 Eh
Zero-point correction 0.235741 Eh
Thermal correction to Energy 0.251002 Eh
Thermal correction to Enthalpy 0.251946 Eh
Thermal correction to Gibbs Free Energy 0.189947 Eh
Sum of electronic and zero-point Energies -1168.531020 Eh
Sum of electronic and thermal Energies -1168.515760 Eh
Sum of electronic and thermal Enthalpies -1168.514816 Eh
Sum of electronic and thermal Free Energies -1168.576815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8027 -3.3001 -0.0184 3.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7241 -104.9273 -125.0153 -7.8629 -0.2941 -0.1629

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