GENERAL INFO

Title: 000212901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO3
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: -751.742314187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5451 0.3792 -1.1627 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5113 -105.1803 -104.1558 8.4856 7.4727 -4.6479

JOB |

Energies

Energy Value Units
SCF Done: -751.742270093 Eh
Zero-point correction 0.359619 Eh
Thermal correction to Energy 0.380126 Eh
Thermal correction to Enthalpy 0.381070 Eh
Thermal correction to Gibbs Free Energy 0.308621 Eh
Sum of electronic and zero-point Energies -751.382652 Eh
Sum of electronic and thermal Energies -751.362144 Eh
Sum of electronic and thermal Enthalpies -751.361200 Eh
Sum of electronic and thermal Free Energies -751.433649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6145 0.2000 1.0488 2.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4267 -106.7260 -103.5358 -9.2211 5.2065 4.8395

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