GENERAL INFO

Title: 000273221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClN
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: -1169.95923574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7117 -0.1661 2.0202 5.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2148 -124.8151 -109.6132 -3.4686 8.1916 4.2400

JOB |

Energies

Energy Value Units
SCF Done: -1169.95924550 Eh
Zero-point correction 0.257932 Eh
Thermal correction to Energy 0.274298 Eh
Thermal correction to Enthalpy 0.275242 Eh
Thermal correction to Gibbs Free Energy 0.212714 Eh
Sum of electronic and zero-point Energies -1169.701313 Eh
Sum of electronic and thermal Energies -1169.684948 Eh
Sum of electronic and thermal Enthalpies -1169.684003 Eh
Sum of electronic and thermal Free Energies -1169.746532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6565 -2.1331 0.2680 5.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8522 -106.8888 -126.3475 8.6160 -1.9008 1.6918

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