GENERAL INFO

Title: 000013978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 3
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: -1111.50653027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0912 -0.0617 -1.6481 1.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3443 -142.3020 -153.7717 0.6282 5.5613 -9.8602

JOB |

Energies

Energy Value Units
SCF Done: -1111.50651081 Eh
Zero-point correction 0.425980 Eh
Thermal correction to Energy 0.450216 Eh
Thermal correction to Enthalpy 0.451160 Eh
Thermal correction to Gibbs Free Energy 0.368522 Eh
Sum of electronic and zero-point Energies -1111.080531 Eh
Sum of electronic and thermal Energies -1111.056295 Eh
Sum of electronic and thermal Enthalpies -1111.055350 Eh
Sum of electronic and thermal Free Energies -1111.137989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1125 -0.0040 1.6477 1.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5912 -141.6541 -154.2676 -0.4096 6.6514 8.8221

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