GENERAL INFO

Title: 000102761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -789.406241649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4519 -1.4757 -0.4661 2.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1138 -62.3599 -63.6265 5.5190 -1.2431 0.2354

JOB |

Energies

Energy Value Units
SCF Done: -789.406269943 Eh
Zero-point correction 0.201524 Eh
Thermal correction to Energy 0.211373 Eh
Thermal correction to Enthalpy 0.212317 Eh
Thermal correction to Gibbs Free Energy 0.166044 Eh
Sum of electronic and zero-point Energies -789.204745 Eh
Sum of electronic and thermal Energies -789.194897 Eh
Sum of electronic and thermal Enthalpies -789.193953 Eh
Sum of electronic and thermal Free Energies -789.240226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6162 1.1785 0.4133 2.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7247 -60.8948 -63.6620 -3.7565 1.5374 0.0825

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