GENERAL INFO

Title: 000027339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.66547619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4582 -0.9730 1.7773 18.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3197 -130.3662 -137.5024 -14.5911 16.6919 -1.8537

JOB |

Energies

Energy Value Units
SCF Done: -1058.66539156 Eh
Zero-point correction 0.453903 Eh
Thermal correction to Energy 0.477309 Eh
Thermal correction to Enthalpy 0.478254 Eh
Thermal correction to Gibbs Free Energy 0.400300 Eh
Sum of electronic and zero-point Energies -1058.211488 Eh
Sum of electronic and thermal Energies -1058.188082 Eh
Sum of electronic and thermal Enthalpies -1058.187138 Eh
Sum of electronic and thermal Free Energies -1058.265091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2566 1.1172 -1.8270 17.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6801 -132.3976 -136.9372 0.5681 17.8760 1.1595

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