GENERAL INFO

Title: 000247768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151037
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: -487.002083793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7729 0.1620 -0.7153 1.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2602 -80.3673 -74.4686 1.6542 2.3046 1.4713

JOB |

Energies

Energy Value Units
SCF Done: -487.002102285 Eh
Zero-point correction 0.318263 Eh
Thermal correction to Energy 0.334577 Eh
Thermal correction to Enthalpy 0.335521 Eh
Thermal correction to Gibbs Free Energy 0.272570 Eh
Sum of electronic and zero-point Energies -486.683839 Eh
Sum of electronic and thermal Energies -486.667525 Eh
Sum of electronic and thermal Enthalpies -486.666581 Eh
Sum of electronic and thermal Free Energies -486.729533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7740 -0.0578 -0.7296 1.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0945 -79.8263 -75.0252 1.9573 -2.1134 -2.2365

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