GENERAL INFO

Title: 000171340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -758.571634398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6011 -5.5013 -0.3142 11.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0179 -87.7079 -109.0084 7.2873 5.7938 -0.1749

JOB |

Energies

Energy Value Units
SCF Done: -758.571653513 Eh
Zero-point correction 0.463367 Eh
Thermal correction to Energy 0.485956 Eh
Thermal correction to Enthalpy 0.486901 Eh
Thermal correction to Gibbs Free Energy 0.408371 Eh
Sum of electronic and zero-point Energies -758.108287 Eh
Sum of electronic and thermal Energies -758.085697 Eh
Sum of electronic and thermal Enthalpies -758.084753 Eh
Sum of electronic and thermal Free Energies -758.163283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9899 -4.8981 0.0321 12.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2195 -88.8468 -109.0374 -7.4850 5.2101 1.0892

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