GENERAL INFO

Title: 000050979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32631
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: -1110.14590823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8560 -0.4536 1.3247 3.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9498 -144.4978 -147.2280 -16.1014 0.7915 -13.6089

JOB |

Energies

Energy Value Units
SCF Done: -1110.14566684 Eh
Zero-point correction 0.403761 Eh
Thermal correction to Energy 0.426168 Eh
Thermal correction to Enthalpy 0.427112 Eh
Thermal correction to Gibbs Free Energy 0.351639 Eh
Sum of electronic and zero-point Energies -1109.741905 Eh
Sum of electronic and thermal Energies -1109.719499 Eh
Sum of electronic and thermal Enthalpies -1109.718555 Eh
Sum of electronic and thermal Free Energies -1109.794027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8442 0.6230 1.2810 3.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3851 -138.3467 -152.2402 -16.4745 3.2588 11.5249

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