GENERAL INFO

Title: 000024257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -524.985017954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 1.1313 0.5515 1.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2231 -80.0920 -83.5314 0.2029 0.0112 -1.0810

JOB |

Energies

Energy Value Units
SCF Done: -524.984983449 Eh
Zero-point correction 0.321612 Eh
Thermal correction to Energy 0.338597 Eh
Thermal correction to Enthalpy 0.339542 Eh
Thermal correction to Gibbs Free Energy 0.276304 Eh
Sum of electronic and zero-point Energies -524.663372 Eh
Sum of electronic and thermal Energies -524.646386 Eh
Sum of electronic and thermal Enthalpies -524.645442 Eh
Sum of electronic and thermal Free Energies -524.708679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -1.0812 0.6456 1.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2339 -79.9907 -83.6984 -0.0305 0.0242 0.8015

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