GENERAL INFO

Title: 000241030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148190
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: -446.553487401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 0.0001 -0.9895 0.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8281 -70.3885 -69.4628 2.9473 -0.4145 1.0967

JOB |

Energies

Energy Value Units
SCF Done: -446.553472800 Eh
Zero-point correction 0.265846 Eh
Thermal correction to Energy 0.280148 Eh
Thermal correction to Enthalpy 0.281093 Eh
Thermal correction to Gibbs Free Energy 0.224446 Eh
Sum of electronic and zero-point Energies -446.287627 Eh
Sum of electronic and thermal Energies -446.273324 Eh
Sum of electronic and thermal Enthalpies -446.272380 Eh
Sum of electronic and thermal Free Energies -446.329027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 -0.1526 -0.9779 0.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6187 -70.9125 -69.1688 2.9138 0.0729 -0.7915

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