GENERAL INFO

Title: 000213144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO4
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: -786.383272897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2325 -12.0572 -0.6397 13.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1462 -109.8948 -100.7409 -35.2298 7.0461 4.7828

JOB |

Energies

Energy Value Units
SCF Done: -786.383301616 Eh
Zero-point correction 0.314316 Eh
Thermal correction to Energy 0.333056 Eh
Thermal correction to Enthalpy 0.334000 Eh
Thermal correction to Gibbs Free Energy 0.265882 Eh
Sum of electronic and zero-point Energies -786.068986 Eh
Sum of electronic and thermal Energies -786.050246 Eh
Sum of electronic and thermal Enthalpies -786.049301 Eh
Sum of electronic and thermal Free Energies -786.117419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4892 9.9472 -1.4615 13.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7150 -94.4761 -98.3616 -27.0765 -5.0140 2.4917

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