GENERAL INFO

Title: 000291760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO6
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: -1049.74963798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8328 -0.7963 -3.1967 5.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5573 -109.7853 -127.0254 0.4167 1.2470 0.7035

JOB |

Energies

Energy Value Units
SCF Done: -1049.74961533 Eh
Zero-point correction 0.316542 Eh
Thermal correction to Energy 0.338855 Eh
Thermal correction to Enthalpy 0.339800 Eh
Thermal correction to Gibbs Free Energy 0.262572 Eh
Sum of electronic and zero-point Energies -1049.433073 Eh
Sum of electronic and thermal Energies -1049.410760 Eh
Sum of electronic and thermal Enthalpies -1049.409816 Eh
Sum of electronic and thermal Free Energies -1049.487043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7969 1.6699 -2.9005 5.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7016 -109.5496 -127.8468 -1.1757 -2.9014 1.8466

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