GENERAL INFO

Title: 000245400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO3
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: -789.807856133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7193 1.9477 -1.2196 2.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6683 -113.7417 -104.0538 -15.3408 4.7754 2.8692

JOB |

Energies

Energy Value Units
SCF Done: -789.807834407 Eh
Zero-point correction 0.364026 Eh
Thermal correction to Energy 0.384836 Eh
Thermal correction to Enthalpy 0.385780 Eh
Thermal correction to Gibbs Free Energy 0.311981 Eh
Sum of electronic and zero-point Energies -789.443809 Eh
Sum of electronic and thermal Energies -789.422998 Eh
Sum of electronic and thermal Enthalpies -789.422054 Eh
Sum of electronic and thermal Free Energies -789.495853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7485 1.8569 -1.3382 2.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2927 -113.7151 -104.5592 -14.6381 5.4868 3.7146

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