GENERAL INFO

Title: 000200451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -639.234334701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2369 0.0414 0.8516 1.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3176 -99.5816 -93.2318 3.0062 -1.4207 0.3275

JOB |

Energies

Energy Value Units
SCF Done: -639.234300570 Eh
Zero-point correction 0.343461 Eh
Thermal correction to Energy 0.359656 Eh
Thermal correction to Enthalpy 0.360600 Eh
Thermal correction to Gibbs Free Energy 0.299221 Eh
Sum of electronic and zero-point Energies -638.890840 Eh
Sum of electronic and thermal Energies -638.874645 Eh
Sum of electronic and thermal Enthalpies -638.873701 Eh
Sum of electronic and thermal Free Energies -638.935079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2126 0.0743 -0.8837 1.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8163 -100.4395 -93.4510 -3.1207 1.6386 1.3534

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