GENERAL INFO

Title: 000059747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37559
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: -1111.45026963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7703 -1.5641 0.7400 5.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8919 -119.7577 -152.2995 -1.5597 -17.1814 7.6786

JOB |

Energies

Energy Value Units
SCF Done: -1111.45024029 Eh
Zero-point correction 0.424758 Eh
Thermal correction to Energy 0.450159 Eh
Thermal correction to Enthalpy 0.451103 Eh
Thermal correction to Gibbs Free Energy 0.362754 Eh
Sum of electronic and zero-point Energies -1111.025482 Eh
Sum of electronic and thermal Energies -1111.000082 Eh
Sum of electronic and thermal Enthalpies -1110.999137 Eh
Sum of electronic and thermal Free Energies -1111.087486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8380 1.3271 0.7629 5.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5262 -119.7143 -152.6451 -4.1805 17.9480 -6.4545

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