GENERAL INFO

Title: 000238330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145617
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: -521.499505255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2150 -0.1258 -0.7381 1.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9133 -79.6020 -78.7801 0.1774 -1.6273 1.1286

JOB |

Energies

Energy Value Units
SCF Done: -521.499509026 Eh
Zero-point correction 0.262328 Eh
Thermal correction to Energy 0.274230 Eh
Thermal correction to Enthalpy 0.275174 Eh
Thermal correction to Gibbs Free Energy 0.224096 Eh
Sum of electronic and zero-point Energies -521.237181 Eh
Sum of electronic and thermal Energies -521.225279 Eh
Sum of electronic and thermal Enthalpies -521.224335 Eh
Sum of electronic and thermal Free Energies -521.275413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2173 0.6245 -0.4063 1.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2983 -77.9962 -80.4094 -1.3694 1.0184 -0.1875

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