GENERAL INFO

Title: 000016540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 1 N 1
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: -710.875083987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0999 -0.0002 -1.0500 3.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3391 -46.8848 -51.4092 0.0005 1.3441 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -710.875074226 Eh
Zero-point correction 0.145656 Eh
Thermal correction to Energy 0.152588 Eh
Thermal correction to Enthalpy 0.153533 Eh
Thermal correction to Gibbs Free Energy 0.114488 Eh
Sum of electronic and zero-point Energies -710.729418 Eh
Sum of electronic and thermal Energies -710.722486 Eh
Sum of electronic and thermal Enthalpies -710.721542 Eh
Sum of electronic and thermal Free Energies -710.760586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0816 0.0000 1.1028 3.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1013 -46.8848 -51.4932 0.0000 -1.0700 0.0000

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