GENERAL INFO

Title: 000246522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClN
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: -748.948854795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1008 -1.2356 1.7738 3.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9534 -54.6832 -54.6021 10.0605 0.8308 0.1799

JOB |

Energies

Energy Value Units
SCF Done: -748.948868288 Eh
Zero-point correction 0.148294 Eh
Thermal correction to Energy 0.157925 Eh
Thermal correction to Enthalpy 0.158869 Eh
Thermal correction to Gibbs Free Energy 0.111731 Eh
Sum of electronic and zero-point Energies -748.800574 Eh
Sum of electronic and thermal Energies -748.790943 Eh
Sum of electronic and thermal Enthalpies -748.789999 Eh
Sum of electronic and thermal Free Energies -748.837137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9792 1.6144 1.6753 3.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7537 -53.3451 -54.5888 7.3964 -3.7257 0.1141

Report data Creative Commons License
This HTML file Creative Commons License