GENERAL INFO

Title: 000242461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N
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: -521.489742171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8404 -0.2163 0.8276 1.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1720 -72.6708 -84.1184 -0.2873 -2.4915 -0.1573

JOB |

Energies

Energy Value Units
SCF Done: -521.489746398 Eh
Zero-point correction 0.261558 Eh
Thermal correction to Energy 0.273741 Eh
Thermal correction to Enthalpy 0.274685 Eh
Thermal correction to Gibbs Free Energy 0.223364 Eh
Sum of electronic and zero-point Energies -521.228189 Eh
Sum of electronic and thermal Energies -521.216005 Eh
Sum of electronic and thermal Enthalpies -521.215061 Eh
Sum of electronic and thermal Free Energies -521.266382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 0.2194 0.8182 1.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4036 -72.6872 -84.2074 -0.3715 2.1922 0.2749

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