GENERAL INFO

Title: 000027731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1
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: -486.985723037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8309 0.6678 0.2562 1.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6462 -77.8296 -77.5059 1.1532 -0.4366 -0.9132

JOB |

Energies

Energy Value Units
SCF Done: -486.985711323 Eh
Zero-point correction 0.319014 Eh
Thermal correction to Energy 0.334293 Eh
Thermal correction to Enthalpy 0.335237 Eh
Thermal correction to Gibbs Free Energy 0.274933 Eh
Sum of electronic and zero-point Energies -486.666697 Eh
Sum of electronic and thermal Energies -486.651419 Eh
Sum of electronic and thermal Enthalpies -486.650474 Eh
Sum of electronic and thermal Free Energies -486.710778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8505 0.6441 0.2515 1.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5545 -77.8071 -77.5418 1.1097 -0.4910 -0.9563

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