GENERAL INFO

Title: 000280240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO4
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: -901.739378440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8007 1.1637 -0.7069 2.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5337 -111.9565 -117.3202 -5.5184 1.0271 2.9296

JOB |

Energies

Energy Value Units
SCF Done: -901.739311228 Eh
Zero-point correction 0.352808 Eh
Thermal correction to Energy 0.373766 Eh
Thermal correction to Enthalpy 0.374710 Eh
Thermal correction to Gibbs Free Energy 0.300817 Eh
Sum of electronic and zero-point Energies -901.386504 Eh
Sum of electronic and thermal Energies -901.365545 Eh
Sum of electronic and thermal Enthalpies -901.364601 Eh
Sum of electronic and thermal Free Energies -901.438494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8342 1.1858 0.5729 2.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5500 -113.8054 -116.1253 4.0402 1.6022 -3.5131

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