GENERAL INFO

Title: 000249027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150121
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: -446.577695932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1962 0.1707 -1.1460 1.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3466 -67.8770 -71.5027 0.7660 -4.2370 -2.0933

JOB |

Energies

Energy Value Units
SCF Done: -446.577720913 Eh
Zero-point correction 0.273395 Eh
Thermal correction to Energy 0.284710 Eh
Thermal correction to Enthalpy 0.285655 Eh
Thermal correction to Gibbs Free Energy 0.236386 Eh
Sum of electronic and zero-point Energies -446.304326 Eh
Sum of electronic and thermal Energies -446.293010 Eh
Sum of electronic and thermal Enthalpies -446.292066 Eh
Sum of electronic and thermal Free Energies -446.341335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1951 0.1071 1.1539 1.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3085 -68.1166 -71.3141 -0.5237 -4.1785 2.2817

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