GENERAL INFO

Title: 000233424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33N
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: -759.342686656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2399 -0.8386 0.4296 0.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0079 -115.7417 -121.1612 1.5087 -3.0450 -0.1399

JOB |

Energies

Energy Value Units
SCF Done: -759.342720470 Eh
Zero-point correction 0.467399 Eh
Thermal correction to Energy 0.491522 Eh
Thermal correction to Enthalpy 0.492466 Eh
Thermal correction to Gibbs Free Energy 0.413716 Eh
Sum of electronic and zero-point Energies -758.875321 Eh
Sum of electronic and thermal Energies -758.851199 Eh
Sum of electronic and thermal Enthalpies -758.850255 Eh
Sum of electronic and thermal Free Energies -758.929004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2431 0.7970 -0.5007 0.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3497 -116.0405 -120.5902 -1.5823 3.1520 -0.4041

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