GENERAL INFO

Title: 000108265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 N 2
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: -814.643573972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6157 0.0720 1.5406 2.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3618 -122.4020 -128.2603 2.2544 1.5938 0.1366

JOB |

Energies

Energy Value Units
SCF Done: -814.643596942 Eh
Zero-point correction 0.483151 Eh
Thermal correction to Energy 0.508004 Eh
Thermal correction to Enthalpy 0.508948 Eh
Thermal correction to Gibbs Free Energy 0.428247 Eh
Sum of electronic and zero-point Energies -814.160446 Eh
Sum of electronic and thermal Energies -814.135593 Eh
Sum of electronic and thermal Enthalpies -814.134649 Eh
Sum of electronic and thermal Free Energies -814.215350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6467 0.0384 1.5082 2.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5198 -122.2989 -128.3638 2.2419 -1.9454 -0.4962

Report data Creative Commons License
This HTML file Creative Commons License