GENERAL INFO

Title: 000002381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -946.262049660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2571 -1.0966 1.5505 1.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6934 -138.0319 -135.5467 -3.7339 0.0487 2.1095

JOB |

Energies

Energy Value Units
SCF Done: -946.261932189 Eh
Zero-point correction 0.452982 Eh
Thermal correction to Energy 0.472949 Eh
Thermal correction to Enthalpy 0.473894 Eh
Thermal correction to Gibbs Free Energy 0.404341 Eh
Sum of electronic and zero-point Energies -945.808950 Eh
Sum of electronic and thermal Energies -945.788983 Eh
Sum of electronic and thermal Enthalpies -945.788039 Eh
Sum of electronic and thermal Free Energies -945.857591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4775 -1.0023 -1.5615 1.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3514 -136.3731 -135.5889 4.1698 0.6447 -2.0161

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