GENERAL INFO

Title: 000242458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21N
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: -409.712792842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0441 0.3622 0.9859 1.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7877 -67.0878 -66.5727 -1.3933 -4.0854 -2.0994

JOB |

Energies

Energy Value Units
SCF Done: -409.712752914 Eh
Zero-point correction 0.284540 Eh
Thermal correction to Energy 0.298601 Eh
Thermal correction to Enthalpy 0.299545 Eh
Thermal correction to Gibbs Free Energy 0.243104 Eh
Sum of electronic and zero-point Energies -409.428213 Eh
Sum of electronic and thermal Energies -409.414152 Eh
Sum of electronic and thermal Enthalpies -409.413208 Eh
Sum of electronic and thermal Free Energies -409.469649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0364 -0.2972 1.0075 1.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7223 -66.8331 -66.9434 -1.1036 4.1438 2.1639

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