GENERAL INFO

Title: 000061154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -601.192864060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0362 -2.5614 -0.0013 2.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9279 -92.2751 -96.9710 -0.0444 4.4808 -0.0829

JOB |

Energies

Energy Value Units
SCF Done: -601.192862518 Eh
Zero-point correction 0.337890 Eh
Thermal correction to Energy 0.354955 Eh
Thermal correction to Enthalpy 0.355899 Eh
Thermal correction to Gibbs Free Energy 0.290946 Eh
Sum of electronic and zero-point Energies -600.854973 Eh
Sum of electronic and thermal Energies -600.837907 Eh
Sum of electronic and thermal Enthalpies -600.836963 Eh
Sum of electronic and thermal Free Energies -600.901916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -2.5616 0.0016 2.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9202 -93.0253 -96.9782 -0.0045 4.4752 0.0172

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