GENERAL INFO

Title: 000260387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N
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: -638.045433415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0994 -0.8492 -0.4622 0.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7407 -90.5861 -100.5414 -1.3583 1.9950 -0.3288

JOB |

Energies

Energy Value Units
SCF Done: -638.045429325 Eh
Zero-point correction 0.325510 Eh
Thermal correction to Energy 0.339910 Eh
Thermal correction to Enthalpy 0.340854 Eh
Thermal correction to Gibbs Free Energy 0.281270 Eh
Sum of electronic and zero-point Energies -637.719919 Eh
Sum of electronic and thermal Energies -637.705519 Eh
Sum of electronic and thermal Enthalpies -637.704575 Eh
Sum of electronic and thermal Free Energies -637.764159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 -0.8508 0.4611 0.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7937 -90.5702 -100.5397 1.1898 2.0552 0.3671

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