GENERAL INFO

Title: 000296016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N
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: -444.190735261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6643 -0.2510 0.5022 0.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0403 -69.6543 -65.0193 -0.3909 1.3308 -0.4176

JOB |

Energies

Energy Value Units
SCF Done: -444.190763990 Eh
Zero-point correction 0.224900 Eh
Thermal correction to Energy 0.236014 Eh
Thermal correction to Enthalpy 0.236958 Eh
Thermal correction to Gibbs Free Energy 0.188045 Eh
Sum of electronic and zero-point Energies -443.965864 Eh
Sum of electronic and thermal Energies -443.954750 Eh
Sum of electronic and thermal Enthalpies -443.953806 Eh
Sum of electronic and thermal Free Energies -444.002719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6650 0.2598 0.4966 0.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1619 -67.1289 -67.5366 1.1319 0.8356 2.3648

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