GENERAL INFO

Title: 000118215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -834.314298944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4252 0.7283 0.4561 0.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9837 -131.4380 -130.8194 -6.8800 -3.0237 -1.4041

JOB |

Energies

Energy Value Units
SCF Done: -834.314292805 Eh
Zero-point correction 0.464371 Eh
Thermal correction to Energy 0.485871 Eh
Thermal correction to Enthalpy 0.486815 Eh
Thermal correction to Gibbs Free Energy 0.416320 Eh
Sum of electronic and zero-point Energies -833.849922 Eh
Sum of electronic and thermal Energies -833.828422 Eh
Sum of electronic and thermal Enthalpies -833.827478 Eh
Sum of electronic and thermal Free Energies -833.897973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4169 -0.7278 0.4643 0.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7978 -131.4630 -130.8995 -6.7820 3.0282 1.4788

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