GENERAL INFO

Title: 000093603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1034.15204676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1058 3.1565 -2.1484 3.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2428 -142.1273 -133.3563 -8.9821 2.5006 1.0786

JOB |

Energies

Energy Value Units
SCF Done: -1034.15194777 Eh
Zero-point correction 0.391069 Eh
Thermal correction to Energy 0.412868 Eh
Thermal correction to Enthalpy 0.413812 Eh
Thermal correction to Gibbs Free Energy 0.335607 Eh
Sum of electronic and zero-point Energies -1033.760879 Eh
Sum of electronic and thermal Energies -1033.739080 Eh
Sum of electronic and thermal Enthalpies -1033.738135 Eh
Sum of electronic and thermal Free Energies -1033.816341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0918 -3.5371 1.4489 3.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2594 -142.8880 -133.0398 9.3912 -0.4307 -0.9584

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