GENERAL INFO

Title: 000030702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -756.991349712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0343 1.6783 -0.1373 1.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4240 -112.6470 -115.4673 1.5074 1.5266 2.3383

JOB |

Energies

Energy Value Units
SCF Done: -756.991232995 Eh
Zero-point correction 0.428460 Eh
Thermal correction to Energy 0.448806 Eh
Thermal correction to Enthalpy 0.449751 Eh
Thermal correction to Gibbs Free Energy 0.379649 Eh
Sum of electronic and zero-point Energies -756.562773 Eh
Sum of electronic and thermal Energies -756.542427 Eh
Sum of electronic and thermal Enthalpies -756.541482 Eh
Sum of electronic and thermal Free Energies -756.611584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0655 -1.6625 0.2601 1.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1593 -112.8569 -115.8210 -2.1886 -1.5527 2.0098

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