GENERAL INFO

Title: 000045398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28265
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: -1000.35326471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0124 -1.1424 -0.9913 1.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0233 -134.5449 -139.4527 7.0597 -4.2671 0.0294

JOB |

Energies

Energy Value Units
SCF Done: -1000.35314975 Eh
Zero-point correction 0.444363 Eh
Thermal correction to Energy 0.467091 Eh
Thermal correction to Enthalpy 0.468035 Eh
Thermal correction to Gibbs Free Energy 0.388021 Eh
Sum of electronic and zero-point Energies -999.908787 Eh
Sum of electronic and thermal Energies -999.886059 Eh
Sum of electronic and thermal Enthalpies -999.885115 Eh
Sum of electronic and thermal Free Energies -999.965128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9252 0.9393 1.2549 1.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9172 -135.5603 -139.0034 -7.8984 2.6639 0.8223

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