GENERAL INFO

Title: 000275375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O
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: -1000.38334786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3425 0.5587 0.6824 3.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0509 -135.4925 -150.8341 -4.5576 -0.6591 -0.1334

JOB |

Energies

Energy Value Units
SCF Done: -1000.38336021 Eh
Zero-point correction 0.441054 Eh
Thermal correction to Energy 0.465717 Eh
Thermal correction to Enthalpy 0.466661 Eh
Thermal correction to Gibbs Free Energy 0.384168 Eh
Sum of electronic and zero-point Energies -999.942306 Eh
Sum of electronic and thermal Energies -999.917644 Eh
Sum of electronic and thermal Enthalpies -999.916699 Eh
Sum of electronic and thermal Free Energies -999.999192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3369 0.6512 0.6246 3.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7819 -135.8067 -150.7115 -3.9485 -0.4230 -1.3958

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