GENERAL INFO

Title: 000287952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23N
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: -487.020092391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.1028 0.7512 0.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7099 -77.0015 -79.6276 -0.4597 1.4848 0.1825

JOB |

Energies

Energy Value Units
SCF Done: -487.020097585 Eh
Zero-point correction 0.320830 Eh
Thermal correction to Energy 0.335042 Eh
Thermal correction to Enthalpy 0.335986 Eh
Thermal correction to Gibbs Free Energy 0.280854 Eh
Sum of electronic and zero-point Energies -486.699268 Eh
Sum of electronic and thermal Energies -486.685056 Eh
Sum of electronic and thermal Enthalpies -486.684112 Eh
Sum of electronic and thermal Free Energies -486.739244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 0.1013 -0.7513 0.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6801 -76.9921 -79.6497 0.4570 -1.4548 0.1593

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