GENERAL INFO

Title: 000291072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN3
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: -1241.25411671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4387 1.3699 0.8037 3.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4100 -150.9734 -118.4182 14.2278 -4.6358 -6.8423

JOB |

Energies

Energy Value Units
SCF Done: -1241.25420214 Eh
Zero-point correction 0.263123 Eh
Thermal correction to Energy 0.280346 Eh
Thermal correction to Enthalpy 0.281290 Eh
Thermal correction to Gibbs Free Energy 0.217037 Eh
Sum of electronic and zero-point Energies -1240.991079 Eh
Sum of electronic and thermal Energies -1240.973856 Eh
Sum of electronic and thermal Enthalpies -1240.972912 Eh
Sum of electronic and thermal Free Energies -1241.037166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1068 -2.0331 0.7480 3.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6242 -146.2774 -117.7201 19.1180 4.3974 5.3997

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