GENERAL INFO

Title: 000249538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153250
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: -789.810015234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8551 2.8731 0.4441 3.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6066 -108.6405 -108.7037 -6.3507 2.4363 4.6085

JOB |

Energies

Energy Value Units
SCF Done: -789.810057752 Eh
Zero-point correction 0.364384 Eh
Thermal correction to Energy 0.385973 Eh
Thermal correction to Enthalpy 0.386917 Eh
Thermal correction to Gibbs Free Energy 0.310614 Eh
Sum of electronic and zero-point Energies -789.445673 Eh
Sum of electronic and thermal Energies -789.424085 Eh
Sum of electronic and thermal Enthalpies -789.423141 Eh
Sum of electronic and thermal Free Energies -789.499444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9589 2.8698 0.1705 3.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2513 -107.0296 -110.6228 4.7722 3.4965 -4.5857

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