GENERAL INFO

Title: 000029518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -890.768778100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4424 -0.2630 1.1940 1.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5013 -134.2130 -136.3307 7.8393 -0.1296 -1.8747

JOB |

Energies

Energy Value Units
SCF Done: -890.768732852 Eh
Zero-point correction 0.504469 Eh
Thermal correction to Energy 0.526732 Eh
Thermal correction to Enthalpy 0.527676 Eh
Thermal correction to Gibbs Free Energy 0.455550 Eh
Sum of electronic and zero-point Energies -890.264264 Eh
Sum of electronic and thermal Energies -890.242001 Eh
Sum of electronic and thermal Enthalpies -890.241057 Eh
Sum of electronic and thermal Free Energies -890.313183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4334 -0.2952 1.1899 1.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3442 -134.2972 -136.4854 7.9922 -0.0382 -1.7556

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