GENERAL INFO

Title: 000129374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 4
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: -787.583114006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2606 -4.0523 1.5165 4.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7754 -100.7810 -100.1709 2.5940 -2.6466 -7.9202

JOB |

Energies

Energy Value Units
SCF Done: -787.583130740 Eh
Zero-point correction 0.337979 Eh
Thermal correction to Energy 0.356555 Eh
Thermal correction to Enthalpy 0.357499 Eh
Thermal correction to Gibbs Free Energy 0.289721 Eh
Sum of electronic and zero-point Energies -787.245152 Eh
Sum of electronic and thermal Energies -787.226576 Eh
Sum of electronic and thermal Enthalpies -787.225632 Eh
Sum of electronic and thermal Free Energies -787.293410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4218 3.9014 -1.7520 4.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9813 -100.9600 -99.6548 -2.6816 2.5231 -7.8444

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