GENERAL INFO

Title: 000011046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6187
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: -710.849461522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4224 1.4262 -1.8641 3.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9734 -48.7388 -51.4239 3.8086 1.2320 -0.3293

JOB |

Energies

Energy Value Units
SCF Done: -710.849450395 Eh
Zero-point correction 0.143042 Eh
Thermal correction to Energy 0.151281 Eh
Thermal correction to Enthalpy 0.152225 Eh
Thermal correction to Gibbs Free Energy 0.108919 Eh
Sum of electronic and zero-point Energies -710.706409 Eh
Sum of electronic and thermal Energies -710.698169 Eh
Sum of electronic and thermal Enthalpies -710.697225 Eh
Sum of electronic and thermal Free Energies -710.740531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5036 -1.3241 1.8316 3.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9210 -48.0611 -51.5701 -2.0516 -2.1433 -0.0270

Report data Creative Commons License
This HTML file Creative Commons License