GENERAL INFO

Title: 000256485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H25N
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: -488.217741009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4467 -1.1310 -0.0199 1.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9469 -84.3463 -78.9671 -4.1251 -0.1449 -2.3939

JOB |

Energies

Energy Value Units
SCF Done: -488.217729665 Eh
Zero-point correction 0.341371 Eh
Thermal correction to Energy 0.358096 Eh
Thermal correction to Enthalpy 0.359040 Eh
Thermal correction to Gibbs Free Energy 0.297173 Eh
Sum of electronic and zero-point Energies -487.876359 Eh
Sum of electronic and thermal Energies -487.859634 Eh
Sum of electronic and thermal Enthalpies -487.858690 Eh
Sum of electronic and thermal Free Energies -487.920557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4320 1.1361 -0.0346 1.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0515 -84.5250 -78.7486 4.2403 -0.0272 -2.1249

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