GENERAL INFO

Title: 000058608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 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: -1055.66787104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5879 0.2137 -2.9568 3.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1326 -150.6034 -140.0689 1.3568 -0.8716 -4.7529

JOB |

Energies

Energy Value Units
SCF Done: -1055.66777214 Eh
Zero-point correction 0.459076 Eh
Thermal correction to Energy 0.484890 Eh
Thermal correction to Enthalpy 0.485834 Eh
Thermal correction to Gibbs Free Energy 0.396841 Eh
Sum of electronic and zero-point Energies -1055.208696 Eh
Sum of electronic and thermal Energies -1055.182883 Eh
Sum of electronic and thermal Enthalpies -1055.181938 Eh
Sum of electronic and thermal Free Energies -1055.270931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3907 0.3234 -2.9797 3.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0751 -150.0357 -140.6308 -0.3916 -2.1277 -5.6168

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