GENERAL INFO

Title: 000216687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126185
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: -487.030518642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1936 -0.5971 -0.0731 1.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7405 -78.1777 -76.4316 -3.8383 2.0558 1.0402

JOB |

Energies

Energy Value Units
SCF Done: -487.030479962 Eh
Zero-point correction 0.319904 Eh
Thermal correction to Energy 0.334851 Eh
Thermal correction to Enthalpy 0.335795 Eh
Thermal correction to Gibbs Free Energy 0.279077 Eh
Sum of electronic and zero-point Energies -486.710576 Eh
Sum of electronic and thermal Energies -486.695629 Eh
Sum of electronic and thermal Enthalpies -486.694685 Eh
Sum of electronic and thermal Free Energies -486.751403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1814 -0.6234 -0.0330 1.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6361 -78.1432 -76.5773 -3.8338 2.2587 1.1832

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