GENERAL INFO

Title: 000243528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14ClN
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: -789.375974669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2073 0.0390 -1.4799 2.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6937 -65.0052 -62.9742 -0.8874 -3.4405 -1.0840

JOB |

Energies

Energy Value Units
SCF Done: -789.375921373 Eh
Zero-point correction 0.195619 Eh
Thermal correction to Energy 0.207609 Eh
Thermal correction to Enthalpy 0.208553 Eh
Thermal correction to Gibbs Free Energy 0.157348 Eh
Sum of electronic and zero-point Energies -789.180303 Eh
Sum of electronic and thermal Energies -789.168312 Eh
Sum of electronic and thermal Enthalpies -789.167368 Eh
Sum of electronic and thermal Free Energies -789.218574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4442 0.9956 -0.3111 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9470 -61.8056 -64.5489 0.6676 -0.6820 -1.2813

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