GENERAL INFO

Title: 000239399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO5
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: -975.688818815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9743 -2.2487 -2.4023 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3397 -120.5431 -118.1922 19.5472 3.3311 -5.8323

JOB |

Energies

Energy Value Units
SCF Done: -975.688805275 Eh
Zero-point correction 0.335478 Eh
Thermal correction to Energy 0.357557 Eh
Thermal correction to Enthalpy 0.358501 Eh
Thermal correction to Gibbs Free Energy 0.280166 Eh
Sum of electronic and zero-point Energies -975.353327 Eh
Sum of electronic and thermal Energies -975.331248 Eh
Sum of electronic and thermal Enthalpies -975.330304 Eh
Sum of electronic and thermal Free Energies -975.408639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9354 -2.8105 -1.7329 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0803 -122.6109 -114.3886 20.2608 -1.6384 -4.9806

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