GENERAL INFO

Title: 000258778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160762
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: -446.558436083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2159 1.1979 -0.0748 1.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5137 -71.1636 -69.1317 0.4080 1.5802 0.8049

JOB |

Energies

Energy Value Units
SCF Done: -446.558415797 Eh
Zero-point correction 0.271085 Eh
Thermal correction to Energy 0.283658 Eh
Thermal correction to Enthalpy 0.284603 Eh
Thermal correction to Gibbs Free Energy 0.231243 Eh
Sum of electronic and zero-point Energies -446.287331 Eh
Sum of electronic and thermal Energies -446.274757 Eh
Sum of electronic and thermal Enthalpies -446.273813 Eh
Sum of electronic and thermal Free Energies -446.327172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1379 1.1995 -0.1699 1.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5646 -71.2055 -68.8495 -0.4367 1.6388 -0.4433

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