GENERAL INFO

Title: 000029224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -811.080810228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 -3.3644 -0.4434 3.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2917 -123.2903 -124.1586 -0.1278 -4.4696 -1.2784

JOB |

Energies

Energy Value Units
SCF Done: -811.080813635 Eh
Zero-point correction 0.425783 Eh
Thermal correction to Energy 0.445387 Eh
Thermal correction to Enthalpy 0.446331 Eh
Thermal correction to Gibbs Free Energy 0.376782 Eh
Sum of electronic and zero-point Energies -810.655031 Eh
Sum of electronic and thermal Energies -810.635427 Eh
Sum of electronic and thermal Enthalpies -810.634483 Eh
Sum of electronic and thermal Free Energies -810.704031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5644 -3.4088 -0.3280 3.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4898 -124.1757 -124.0430 -0.2680 -4.5122 -1.1110

Report data Creative Commons License
This HTML file Creative Commons License