GENERAL INFO

Title: 000215787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO3
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: -825.326912772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6222 -1.8091 0.2823 2.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6589 -107.9051 -104.6730 3.8968 -1.9836 0.5566

JOB |

Energies

Energy Value Units
SCF Done: -825.326978034 Eh
Zero-point correction 0.323858 Eh
Thermal correction to Energy 0.344201 Eh
Thermal correction to Enthalpy 0.345145 Eh
Thermal correction to Gibbs Free Energy 0.273606 Eh
Sum of electronic and zero-point Energies -825.003120 Eh
Sum of electronic and thermal Energies -824.982778 Eh
Sum of electronic and thermal Enthalpies -824.981833 Eh
Sum of electronic and thermal Free Energies -825.053372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4994 1.9331 -0.0127 2.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1283 -108.2797 -104.4638 3.1709 1.9853 -0.3949

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