GENERAL INFO

Title: 000299581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10ClN
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: -710.870612461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7007 -1.2703 -0.9733 1.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9697 -49.3146 -52.9280 -3.9759 2.2920 0.8840

JOB |

Energies

Energy Value Units
SCF Done: -710.870632597 Eh
Zero-point correction 0.141824 Eh
Thermal correction to Energy 0.150684 Eh
Thermal correction to Enthalpy 0.151629 Eh
Thermal correction to Gibbs Free Energy 0.107278 Eh
Sum of electronic and zero-point Energies -710.728808 Eh
Sum of electronic and thermal Energies -710.719948 Eh
Sum of electronic and thermal Enthalpies -710.719004 Eh
Sum of electronic and thermal Free Energies -710.763354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8208 1.2385 0.9189 1.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4002 -48.0201 -53.0643 3.5687 -2.6008 0.6983

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