GENERAL INFO

Title: 000144590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77091
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: -755.811823459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9804 -0.2223 0.3446 2.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1741 -113.0738 -119.0788 0.0547 -0.4546 3.1420

JOB |

Energies

Energy Value Units
SCF Done: -755.811777140 Eh
Zero-point correction 0.409297 Eh
Thermal correction to Energy 0.427548 Eh
Thermal correction to Enthalpy 0.428492 Eh
Thermal correction to Gibbs Free Energy 0.363641 Eh
Sum of electronic and zero-point Energies -755.402480 Eh
Sum of electronic and thermal Energies -755.384229 Eh
Sum of electronic and thermal Enthalpies -755.383285 Eh
Sum of electronic and thermal Free Energies -755.448136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9648 -0.1769 0.4420 2.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1175 -112.0747 -120.0635 -0.1609 -0.0403 1.7004

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