GENERAL INFO

Title: 000047691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1015.23336076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5968 -1.3308 -3.9248 4.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0032 -138.5243 -145.8453 6.9449 4.6485 -2.2998

JOB |

Energies

Energy Value Units
SCF Done: -1015.23331892 Eh
Zero-point correction 0.411149 Eh
Thermal correction to Energy 0.433751 Eh
Thermal correction to Enthalpy 0.434695 Eh
Thermal correction to Gibbs Free Energy 0.355371 Eh
Sum of electronic and zero-point Energies -1014.822169 Eh
Sum of electronic and thermal Energies -1014.799568 Eh
Sum of electronic and thermal Enthalpies -1014.798624 Eh
Sum of electronic and thermal Free Energies -1014.877948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6656 -1.3842 -3.8775 4.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5221 -138.8470 -146.1076 6.4726 3.2538 -2.7563

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