GENERAL INFO

Title: 000243827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN
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: -863.085466967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5371 -0.5927 -0.4233 4.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7638 -75.1254 -66.6254 2.1362 0.6388 0.6972

JOB |

Energies

Energy Value Units
SCF Done: -863.085407202 Eh
Zero-point correction 0.167534 Eh
Thermal correction to Energy 0.177047 Eh
Thermal correction to Enthalpy 0.177991 Eh
Thermal correction to Gibbs Free Energy 0.132753 Eh
Sum of electronic and zero-point Energies -862.917874 Eh
Sum of electronic and thermal Energies -862.908360 Eh
Sum of electronic and thermal Enthalpies -862.907416 Eh
Sum of electronic and thermal Free Energies -862.952654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4168 -1.2290 0.3140 4.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6142 -78.2452 -66.6679 -4.7735 -1.2386 0.2476

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