GENERAL INFO

Title: 000245401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152500
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: -789.796918990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0267 2.3514 -0.4708 2.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4776 -112.1944 -105.5358 -12.1870 4.5899 5.1082

JOB |

Energies

Energy Value Units
SCF Done: -789.796918132 Eh
Zero-point correction 0.364659 Eh
Thermal correction to Energy 0.386530 Eh
Thermal correction to Enthalpy 0.387475 Eh
Thermal correction to Gibbs Free Energy 0.308918 Eh
Sum of electronic and zero-point Energies -789.432259 Eh
Sum of electronic and thermal Energies -789.410388 Eh
Sum of electronic and thermal Enthalpies -789.409444 Eh
Sum of electronic and thermal Free Energies -789.488000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 2.3139 0.5322 2.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9852 -112.5405 -105.8739 11.3064 4.7002 -5.4988

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