GENERAL INFO

Title: 000249214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO3
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: -711.310143116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8087 -0.8692 2.5770 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3271 -100.3299 -91.2487 3.4137 -5.2122 2.6448

JOB |

Energies

Energy Value Units
SCF Done: -711.310127750 Eh
Zero-point correction 0.309818 Eh
Thermal correction to Energy 0.327657 Eh
Thermal correction to Enthalpy 0.328601 Eh
Thermal correction to Gibbs Free Energy 0.260848 Eh
Sum of electronic and zero-point Energies -711.000310 Eh
Sum of electronic and thermal Energies -710.982471 Eh
Sum of electronic and thermal Enthalpies -710.981527 Eh
Sum of electronic and thermal Free Energies -711.049280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7986 0.3067 -2.7049 2.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2320 -99.0430 -92.5425 -1.4405 5.9658 4.5119

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