GENERAL INFO

Title: 000121545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -755.801948096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0970 0.3512 0.0003 0.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8632 -116.4558 -111.2354 1.7540 -0.0859 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -755.801947413 Eh
Zero-point correction 0.409731 Eh
Thermal correction to Energy 0.427608 Eh
Thermal correction to Enthalpy 0.428552 Eh
Thermal correction to Gibbs Free Energy 0.363856 Eh
Sum of electronic and zero-point Energies -755.392216 Eh
Sum of electronic and thermal Energies -755.374339 Eh
Sum of electronic and thermal Enthalpies -755.373395 Eh
Sum of electronic and thermal Free Energies -755.438091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1090 -0.3475 -0.0016 0.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9999 -116.3216 -111.2339 -1.6999 -0.0236 -0.0267

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