GENERAL INFO

Title: 000115947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93674
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: -1111.37011087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5233 -1.7327 0.6948 1.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2947 -137.6328 -153.0331 -12.4912 4.2666 -0.9421

JOB |

Energies

Energy Value Units
SCF Done: -1111.37010312 Eh
Zero-point correction 0.423500 Eh
Thermal correction to Energy 0.448298 Eh
Thermal correction to Enthalpy 0.449242 Eh
Thermal correction to Gibbs Free Energy 0.366465 Eh
Sum of electronic and zero-point Energies -1110.946603 Eh
Sum of electronic and thermal Energies -1110.921805 Eh
Sum of electronic and thermal Enthalpies -1110.920861 Eh
Sum of electronic and thermal Free Energies -1111.003638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4987 -1.6731 0.8437 1.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9505 -138.3224 -152.6963 -12.0025 5.4382 -2.2401

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