GENERAL INFO

Title: 000045552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1213.97648813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9932 -0.3889 -0.4431 4.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5684 -117.7698 -129.3834 -1.7255 -1.3402 -1.0085

JOB |

Energies

Energy Value Units
SCF Done: -1213.97649207 Eh
Zero-point correction 0.376364 Eh
Thermal correction to Energy 0.395647 Eh
Thermal correction to Enthalpy 0.396591 Eh
Thermal correction to Gibbs Free Energy 0.324537 Eh
Sum of electronic and zero-point Energies -1213.600128 Eh
Sum of electronic and thermal Energies -1213.580845 Eh
Sum of electronic and thermal Enthalpies -1213.579901 Eh
Sum of electronic and thermal Free Energies -1213.651955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9889 0.4286 0.4455 4.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1574 -117.8028 -129.4070 1.9215 1.2524 -0.9457

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