GENERAL INFO

Title: 000058055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1075.77701497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0549 -0.3352 1.4771 1.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0777 -134.9555 -142.0283 4.7215 -6.2459 4.1102

JOB |

Energies

Energy Value Units
SCF Done: -1075.77700436 Eh
Zero-point correction 0.461065 Eh
Thermal correction to Energy 0.487428 Eh
Thermal correction to Enthalpy 0.488373 Eh
Thermal correction to Gibbs Free Energy 0.399878 Eh
Sum of electronic and zero-point Energies -1075.315940 Eh
Sum of electronic and thermal Energies -1075.289576 Eh
Sum of electronic and thermal Enthalpies -1075.288632 Eh
Sum of electronic and thermal Free Energies -1075.377127 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0781 -0.3392 1.4755 1.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0291 -133.8551 -141.1453 4.8610 -6.8939 3.0490

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