GENERAL INFO

Title: 000237388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H35N
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: -760.601391370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0737 -0.0623 0.8526 0.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6180 -120.9013 -126.5213 0.3743 0.1320 0.7383

JOB |

Energies

Energy Value Units
SCF Done: -760.601605772 Eh
Zero-point correction 0.494341 Eh
Thermal correction to Energy 0.516468 Eh
Thermal correction to Enthalpy 0.517412 Eh
Thermal correction to Gibbs Free Energy 0.445157 Eh
Sum of electronic and zero-point Energies -760.107264 Eh
Sum of electronic and thermal Energies -760.085138 Eh
Sum of electronic and thermal Enthalpies -760.084194 Eh
Sum of electronic and thermal Free Energies -760.156449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 0.8368 0.0178 0.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7507 -126.4532 -120.7974 0.6072 -0.1982 -0.5091

Report data Creative Commons License
This HTML file Creative Commons License