GENERAL INFO

Title: 000044686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 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: -1058.28170796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4114 0.9769 -1.8698 2.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0536 -136.6505 -151.6585 -6.0235 6.8015 -0.7557

JOB |

Energies

Energy Value Units
SCF Done: -1058.28170618 Eh
Zero-point correction 0.438031 Eh
Thermal correction to Energy 0.461778 Eh
Thermal correction to Enthalpy 0.462722 Eh
Thermal correction to Gibbs Free Energy 0.383086 Eh
Sum of electronic and zero-point Energies -1057.843676 Eh
Sum of electronic and thermal Energies -1057.819928 Eh
Sum of electronic and thermal Enthalpies -1057.818984 Eh
Sum of electronic and thermal Free Energies -1057.898620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4240 -0.8222 -1.9400 2.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6709 -137.2534 -151.2212 -6.3049 -7.5651 1.6378

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