GENERAL INFO

Title: 000221553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N
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: -446.498018355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -0.9104 1.0625 1.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6214 -65.4278 -72.1099 -0.3709 -0.3971 -1.9523

JOB |

Energies

Energy Value Units
SCF Done: -446.498019022 Eh
Zero-point correction 0.266375 Eh
Thermal correction to Energy 0.281070 Eh
Thermal correction to Enthalpy 0.282014 Eh
Thermal correction to Gibbs Free Energy 0.223848 Eh
Sum of electronic and zero-point Energies -446.231644 Eh
Sum of electronic and thermal Energies -446.216949 Eh
Sum of electronic and thermal Enthalpies -446.216005 Eh
Sum of electronic and thermal Free Energies -446.274171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -0.9045 1.0675 1.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6233 -65.5454 -72.1054 -0.4032 -0.3455 -1.9245

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