GENERAL INFO

Title: 000266965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165490
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: -1049.68491919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3037 -3.9823 2.7389 8.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1555 -123.0827 -119.0348 5.5292 0.7102 -8.7310

JOB |

Energies

Energy Value Units
SCF Done: -1049.68491066 Eh
Zero-point correction 0.319297 Eh
Thermal correction to Energy 0.339998 Eh
Thermal correction to Enthalpy 0.340942 Eh
Thermal correction to Gibbs Free Energy 0.267757 Eh
Sum of electronic and zero-point Energies -1049.365614 Eh
Sum of electronic and thermal Energies -1049.344912 Eh
Sum of electronic and thermal Enthalpies -1049.343968 Eh
Sum of electronic and thermal Free Energies -1049.417154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1418 -7.8912 -2.1360 8.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5379 -132.4614 -121.7753 -9.3715 -4.0025 7.7867

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