GENERAL INFO

Title: 000180319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -638.055083627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7090 1.0136 0.3605 1.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6605 -93.6863 -98.4153 0.6747 0.0819 0.7897

JOB |

Energies

Energy Value Units
SCF Done: -638.055083712 Eh
Zero-point correction 0.325660 Eh
Thermal correction to Energy 0.339660 Eh
Thermal correction to Enthalpy 0.340604 Eh
Thermal correction to Gibbs Free Energy 0.286177 Eh
Sum of electronic and zero-point Energies -637.729424 Eh
Sum of electronic and thermal Energies -637.715424 Eh
Sum of electronic and thermal Enthalpies -637.714479 Eh
Sum of electronic and thermal Free Energies -637.768907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6708 1.0309 0.3831 1.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7774 -93.8207 -98.4210 0.8052 0.0671 0.7801

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