GENERAL INFO

Title: 000032570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19487
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: -755.802248361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1549 0.8141 0.0708 0.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4265 -115.2086 -117.2670 -0.3460 -2.2915 -2.4840

JOB |

Energies

Energy Value Units
SCF Done: -755.802178091 Eh
Zero-point correction 0.405790 Eh
Thermal correction to Energy 0.424445 Eh
Thermal correction to Enthalpy 0.425389 Eh
Thermal correction to Gibbs Free Energy 0.358186 Eh
Sum of electronic and zero-point Energies -755.396388 Eh
Sum of electronic and thermal Energies -755.377733 Eh
Sum of electronic and thermal Enthalpies -755.376789 Eh
Sum of electronic and thermal Free Energies -755.443992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1422 -0.6443 0.5071 0.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4107 -113.5578 -119.0182 0.9123 2.0151 0.0856

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