GENERAL INFO

Title: 000009431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6074
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: -808.725344563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8321 -1.7497 -1.1511 4.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4750 -110.5261 -123.5360 -2.4738 2.0454 -1.5666

JOB |

Energies

Energy Value Units
SCF Done: -808.725330003 Eh
Zero-point correction 0.380268 Eh
Thermal correction to Energy 0.399396 Eh
Thermal correction to Enthalpy 0.400340 Eh
Thermal correction to Gibbs Free Energy 0.330998 Eh
Sum of electronic and zero-point Energies -808.345062 Eh
Sum of electronic and thermal Energies -808.325934 Eh
Sum of electronic and thermal Enthalpies -808.324990 Eh
Sum of electronic and thermal Free Energies -808.394332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2072 -2.7816 -1.0223 4.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7279 -113.6524 -123.4226 -5.2454 2.4107 -1.5883

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