GENERAL INFO

Title: 000143997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -808.669061035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 2.3675 -0.0002 2.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4470 -118.9816 -118.3889 -0.0240 6.6390 -0.0665

JOB |

Energies

Energy Value Units
SCF Done: -808.669060307 Eh
Zero-point correction 0.377225 Eh
Thermal correction to Energy 0.397418 Eh
Thermal correction to Enthalpy 0.398362 Eh
Thermal correction to Gibbs Free Energy 0.326721 Eh
Sum of electronic and zero-point Energies -808.291835 Eh
Sum of electronic and thermal Energies -808.271643 Eh
Sum of electronic and thermal Enthalpies -808.270698 Eh
Sum of electronic and thermal Free Energies -808.342339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 2.3663 0.0022 2.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6626 -119.8563 -117.1729 -0.0157 6.6146 0.0107

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