GENERAL INFO

Title: 000000092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1110.19386165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6422 1.9902 2.6195 3.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2450 -145.8294 -156.3913 -29.2385 -1.3218 -3.3533

JOB |

Energies

Energy Value Units
SCF Done: -1110.19368225 Eh
Zero-point correction 0.403156 Eh
Thermal correction to Energy 0.424689 Eh
Thermal correction to Enthalpy 0.425633 Eh
Thermal correction to Gibbs Free Energy 0.353400 Eh
Sum of electronic and zero-point Energies -1109.790526 Eh
Sum of electronic and thermal Energies -1109.768993 Eh
Sum of electronic and thermal Enthalpies -1109.768049 Eh
Sum of electronic and thermal Free Energies -1109.840283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7440 2.0747 2.4844 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8226 -141.5157 -155.4140 -29.8706 1.3133 -5.3498

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