GENERAL INFO

Title: 000121848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92294
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: -1035.05876003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0563 0.8771 0.2799 2.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8314 -138.8190 -142.0189 -4.3229 -2.8448 1.6019

JOB |

Energies

Energy Value Units
SCF Done: -1035.05878312 Eh
Zero-point correction 0.395547 Eh
Thermal correction to Energy 0.419138 Eh
Thermal correction to Enthalpy 0.420082 Eh
Thermal correction to Gibbs Free Energy 0.339326 Eh
Sum of electronic and zero-point Energies -1034.663236 Eh
Sum of electronic and thermal Energies -1034.639645 Eh
Sum of electronic and thermal Enthalpies -1034.638701 Eh
Sum of electronic and thermal Free Energies -1034.719457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0936 0.7753 -0.3038 2.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0967 -139.1597 -141.9109 2.9236 -2.6838 -1.6196

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