GENERAL INFO

Title: 000029175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22595
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: -1111.47112029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0767 -3.0458 0.9180 3.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1136 -140.3388 -148.9383 -15.2128 6.0575 0.0271

JOB |

Energies

Energy Value Units
SCF Done: -1111.47110368 Eh
Zero-point correction 0.423821 Eh
Thermal correction to Energy 0.448549 Eh
Thermal correction to Enthalpy 0.449493 Eh
Thermal correction to Gibbs Free Energy 0.365744 Eh
Sum of electronic and zero-point Energies -1111.047282 Eh
Sum of electronic and thermal Energies -1111.022554 Eh
Sum of electronic and thermal Enthalpies -1111.021610 Eh
Sum of electronic and thermal Free Energies -1111.105360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 3.1055 -0.5649 3.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8784 -141.7200 -148.7489 15.5659 -3.9596 1.0742

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