GENERAL INFO

Title: 000016625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -828.642510453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1904 -0.3999 1.0933 3.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6012 -67.6991 -70.2450 -1.9973 3.6990 0.4131

JOB |

Energies

Energy Value Units
SCF Done: -828.642450772 Eh
Zero-point correction 0.229841 Eh
Thermal correction to Energy 0.240115 Eh
Thermal correction to Enthalpy 0.241059 Eh
Thermal correction to Gibbs Free Energy 0.193073 Eh
Sum of electronic and zero-point Energies -828.412610 Eh
Sum of electronic and thermal Energies -828.402336 Eh
Sum of electronic and thermal Enthalpies -828.401391 Eh
Sum of electronic and thermal Free Energies -828.449378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3458 0.2208 0.5416 3.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8107 -67.8351 -69.0236 0.0016 -0.9577 -0.7452

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