GENERAL INFO

Title: 000294331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO4
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: -902.976088290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9036 0.8778 0.4850 3.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8705 -120.4644 -112.8741 -1.5476 -4.4703 7.8996

JOB |

Energies

Energy Value Units
SCF Done: -902.976045266 Eh
Zero-point correction 0.373113 Eh
Thermal correction to Energy 0.396705 Eh
Thermal correction to Enthalpy 0.397649 Eh
Thermal correction to Gibbs Free Energy 0.318326 Eh
Sum of electronic and zero-point Energies -902.602932 Eh
Sum of electronic and thermal Energies -902.579340 Eh
Sum of electronic and thermal Enthalpies -902.578396 Eh
Sum of electronic and thermal Free Energies -902.657719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8754 1.0232 -0.3461 3.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7534 -111.4625 -122.1706 4.2761 1.2471 -6.5088

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