GENERAL INFO

Title: 000100004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 2
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: -1035.10952560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2787 0.7112 -0.2440 0.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1357 -142.9317 -140.6147 1.9332 -0.5318 -3.7970

JOB |

Energies

Energy Value Units
SCF Done: -1035.10945073 Eh
Zero-point correction 0.402253 Eh
Thermal correction to Energy 0.423109 Eh
Thermal correction to Enthalpy 0.424054 Eh
Thermal correction to Gibbs Free Energy 0.353596 Eh
Sum of electronic and zero-point Energies -1034.707198 Eh
Sum of electronic and thermal Energies -1034.686341 Eh
Sum of electronic and thermal Enthalpies -1034.685397 Eh
Sum of electronic and thermal Free Energies -1034.755855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1499 -0.7300 -0.2961 0.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8009 -143.6393 -140.2464 -0.0659 0.4311 3.5548

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