GENERAL INFO

Title: 000250532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156037
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: -901.677860279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3484 5.2859 -1.1141 5.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1222 -118.2541 -118.7874 -12.5465 2.3090 0.0895

JOB |

Energies

Energy Value Units
SCF Done: -901.677884561 Eh
Zero-point correction 0.354335 Eh
Thermal correction to Energy 0.374111 Eh
Thermal correction to Enthalpy 0.375055 Eh
Thermal correction to Gibbs Free Energy 0.306188 Eh
Sum of electronic and zero-point Energies -901.323550 Eh
Sum of electronic and thermal Energies -901.303774 Eh
Sum of electronic and thermal Enthalpies -901.302830 Eh
Sum of electronic and thermal Free Energies -901.371697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3497 5.2342 1.3350 5.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2390 -118.6819 -118.5734 12.0708 3.0848 0.3241

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