GENERAL INFO

Title: 000231973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27NO4
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: -828.012013268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2290 -0.8372 1.2777 1.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7518 -105.2533 -103.3765 -2.3440 4.3015 1.0367

JOB |

Energies

Energy Value Units
SCF Done: -828.012006673 Eh
Zero-point correction 0.384941 Eh
Thermal correction to Energy 0.407649 Eh
Thermal correction to Enthalpy 0.408593 Eh
Thermal correction to Gibbs Free Energy 0.329188 Eh
Sum of electronic and zero-point Energies -827.627066 Eh
Sum of electronic and thermal Energies -827.604358 Eh
Sum of electronic and thermal Enthalpies -827.603413 Eh
Sum of electronic and thermal Free Energies -827.682818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2430 0.8611 1.2590 1.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8189 -105.0644 -103.6591 -2.8915 -4.1017 -0.9035

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