GENERAL INFO

Title: 000028889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1000.40797118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8848 2.8905 -0.5991 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2837 -138.6567 -139.3904 -2.5732 5.7016 4.1192

JOB |

Energies

Energy Value Units
SCF Done: -1000.40797385 Eh
Zero-point correction 0.442079 Eh
Thermal correction to Energy 0.466992 Eh
Thermal correction to Enthalpy 0.467936 Eh
Thermal correction to Gibbs Free Energy 0.385273 Eh
Sum of electronic and zero-point Energies -999.965895 Eh
Sum of electronic and thermal Energies -999.940982 Eh
Sum of electronic and thermal Enthalpies -999.940038 Eh
Sum of electronic and thermal Free Energies -1000.022701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4286 2.9138 0.9073 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1654 -138.9831 -141.8670 1.2756 3.4221 -6.0849

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