GENERAL INFO

Title: 000223951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131383
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: -789.814037893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -0.6212 -2.6122 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2907 -100.7614 -115.1628 -5.4508 -12.4049 -6.1075

JOB |

Energies

Energy Value Units
SCF Done: -789.813937209 Eh
Zero-point correction 0.364259 Eh
Thermal correction to Energy 0.384219 Eh
Thermal correction to Enthalpy 0.385164 Eh
Thermal correction to Gibbs Free Energy 0.312454 Eh
Sum of electronic and zero-point Energies -789.449678 Eh
Sum of electronic and thermal Energies -789.429718 Eh
Sum of electronic and thermal Enthalpies -789.428774 Eh
Sum of electronic and thermal Free Energies -789.501483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2762 2.6344 -0.4388 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0319 -114.3362 -98.4552 -15.6126 -0.1784 -0.2653

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