GENERAL INFO

Title: 000018425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 2 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1000.79785848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2835 -10.5698 3.4090 11.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3942 -80.2265 -135.9309 9.7881 5.6522 -5.8461

JOB |

Energies

Energy Value Units
SCF Done: -1000.79786445 Eh
Zero-point correction 0.457153 Eh
Thermal correction to Energy 0.481856 Eh
Thermal correction to Enthalpy 0.482800 Eh
Thermal correction to Gibbs Free Energy 0.400497 Eh
Sum of electronic and zero-point Energies -1000.340712 Eh
Sum of electronic and thermal Energies -1000.316008 Eh
Sum of electronic and thermal Enthalpies -1000.315064 Eh
Sum of electronic and thermal Free Energies -1000.397367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4198 10.0859 3.3856 10.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5863 -82.8586 -136.2016 10.0917 -4.8806 5.6510

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