GENERAL INFO

Title: 000055865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36881
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: -1035.08198342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0313 -1.5050 -0.2602 3.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7649 -130.9543 -139.6890 4.1350 -2.6390 -8.1603

JOB |

Energies

Energy Value Units
SCF Done: -1035.08200353 Eh
Zero-point correction 0.399262 Eh
Thermal correction to Energy 0.421838 Eh
Thermal correction to Enthalpy 0.422783 Eh
Thermal correction to Gibbs Free Energy 0.347505 Eh
Sum of electronic and zero-point Energies -1034.682741 Eh
Sum of electronic and thermal Energies -1034.660165 Eh
Sum of electronic and thermal Enthalpies -1034.659221 Eh
Sum of electronic and thermal Free Energies -1034.734499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8743 -1.7862 0.2581 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5462 -129.7350 -139.9091 -5.2612 -1.9637 8.2745

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