GENERAL INFO

Title: 000214386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22ClN
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: -1060.55554646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8971 0.7221 -0.2401 2.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1791 -107.8237 -98.9664 4.9630 1.5531 1.3128

JOB |

Energies

Energy Value Units
SCF Done: -1060.55554265 Eh
Zero-point correction 0.326691 Eh
Thermal correction to Energy 0.344227 Eh
Thermal correction to Enthalpy 0.345171 Eh
Thermal correction to Gibbs Free Energy 0.280647 Eh
Sum of electronic and zero-point Energies -1060.228851 Eh
Sum of electronic and thermal Energies -1060.211316 Eh
Sum of electronic and thermal Enthalpies -1060.210371 Eh
Sum of electronic and thermal Free Energies -1060.274896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8947 -0.7702 0.0337 2.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0485 -107.9073 -98.7767 -4.6224 -2.4085 -0.6987

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