GENERAL INFO

Title: 000198919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 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: -759.369122964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8496 0.0415 -0.3888 0.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9932 -120.5851 -121.3443 -0.2490 1.0549 0.2064

JOB |

Energies

Energy Value Units
SCF Done: -759.369126343 Eh
Zero-point correction 0.478633 Eh
Thermal correction to Energy 0.497797 Eh
Thermal correction to Enthalpy 0.498741 Eh
Thermal correction to Gibbs Free Energy 0.431426 Eh
Sum of electronic and zero-point Energies -758.890494 Eh
Sum of electronic and thermal Energies -758.871329 Eh
Sum of electronic and thermal Enthalpies -758.870385 Eh
Sum of electronic and thermal Free Energies -758.937700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8244 -0.1220 0.4252 0.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0450 -120.4250 -121.4056 0.6180 0.8997 -0.0222

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