GENERAL INFO

Title: 000091816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1
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: -754.633013002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3687 0.5551 0.1572 3.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0218 -122.0185 -107.9656 3.7805 0.8991 -1.0165

JOB |

Energies

Energy Value Units
SCF Done: -754.633009184 Eh
Zero-point correction 0.383999 Eh
Thermal correction to Energy 0.403708 Eh
Thermal correction to Enthalpy 0.404652 Eh
Thermal correction to Gibbs Free Energy 0.333583 Eh
Sum of electronic and zero-point Energies -754.249010 Eh
Sum of electronic and thermal Energies -754.229301 Eh
Sum of electronic and thermal Enthalpies -754.228357 Eh
Sum of electronic and thermal Free Energies -754.299427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3539 0.6438 -0.1394 3.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9789 -121.8521 -107.9486 -3.8697 0.8150 0.8243

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