GENERAL INFO

Title: 000294901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO6
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: -1053.33502965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9743 1.5250 2.6136 4.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4393 -116.5557 -125.6993 10.1637 3.5775 -10.1583

JOB |

Energies

Energy Value Units
SCF Done: -1053.33504948 Eh
Zero-point correction 0.380347 Eh
Thermal correction to Energy 0.405650 Eh
Thermal correction to Enthalpy 0.406594 Eh
Thermal correction to Gibbs Free Energy 0.323586 Eh
Sum of electronic and zero-point Energies -1052.954703 Eh
Sum of electronic and thermal Energies -1052.929399 Eh
Sum of electronic and thermal Enthalpies -1052.928455 Eh
Sum of electronic and thermal Free Energies -1053.011463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3569 -2.4457 -2.5424 4.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1510 -123.6120 -127.2439 -9.3365 -1.3999 -9.6471

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