GENERAL INFO

Title: 000200226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1075.52755649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4464 0.2507 -2.0621 2.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5131 -141.6406 -145.3673 -1.8114 -1.7676 2.1736

JOB |

Energies

Energy Value Units
SCF Done: -1075.52757573 Eh
Zero-point correction 0.446066 Eh
Thermal correction to Energy 0.471980 Eh
Thermal correction to Enthalpy 0.472924 Eh
Thermal correction to Gibbs Free Energy 0.386837 Eh
Sum of electronic and zero-point Energies -1075.081510 Eh
Sum of electronic and thermal Energies -1075.055596 Eh
Sum of electronic and thermal Enthalpies -1075.054652 Eh
Sum of electronic and thermal Free Energies -1075.140738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5800 -1.6843 -1.1583 2.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9663 -145.2932 -141.0113 -0.2404 1.9286 -1.6176

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