GENERAL INFO

Title: 000287946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClN
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: -748.928633341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8221 -0.0917 0.9277 2.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1311 -50.4754 -58.1221 0.3838 0.4341 0.0977

JOB |

Energies

Energy Value Units
SCF Done: -748.928637536 Eh
Zero-point correction 0.149433 Eh
Thermal correction to Energy 0.157667 Eh
Thermal correction to Enthalpy 0.158611 Eh
Thermal correction to Gibbs Free Energy 0.116502 Eh
Sum of electronic and zero-point Energies -748.779204 Eh
Sum of electronic and thermal Energies -748.770971 Eh
Sum of electronic and thermal Enthalpies -748.770026 Eh
Sum of electronic and thermal Free Energies -748.812136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8395 -0.1111 0.8711 2.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2319 -50.4868 -58.1697 0.4984 0.7127 0.0294

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