GENERAL INFO

Title: 000052098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 4
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: -1149.75771112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3586 -0.3174 -2.2213 2.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4675 -153.7306 -140.2653 -7.4106 -2.9773 -9.4100

JOB |

Energies

Energy Value Units
SCF Done: -1149.75767340 Eh
Zero-point correction 0.440647 Eh
Thermal correction to Energy 0.468565 Eh
Thermal correction to Enthalpy 0.469509 Eh
Thermal correction to Gibbs Free Energy 0.377493 Eh
Sum of electronic and zero-point Energies -1149.317027 Eh
Sum of electronic and thermal Energies -1149.289109 Eh
Sum of electronic and thermal Enthalpies -1149.288164 Eh
Sum of electronic and thermal Free Energies -1149.380181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2218 -0.3522 -2.2331 2.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2716 -147.5823 -147.5833 -4.7392 3.4362 12.3710

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