GENERAL INFO

Title: 000248437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO4
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: -825.673454124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0184 -0.9217 2.3898 2.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8424 -94.1541 -106.7187 -2.5966 4.2709 1.1743

JOB |

Energies

Energy Value Units
SCF Done: -825.673437898 Eh
Zero-point correction 0.339981 Eh
Thermal correction to Energy 0.361036 Eh
Thermal correction to Enthalpy 0.361980 Eh
Thermal correction to Gibbs Free Energy 0.284384 Eh
Sum of electronic and zero-point Energies -825.333457 Eh
Sum of electronic and thermal Energies -825.312402 Eh
Sum of electronic and thermal Enthalpies -825.311458 Eh
Sum of electronic and thermal Free Energies -825.389053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0387 0.9963 2.3594 2.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7899 -94.1145 -106.9924 -2.6355 -4.3768 -1.5350

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