GENERAL INFO

Title: 000048192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 3
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: -750.503266276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2442 -1.8105 1.1464 2.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2874 -97.4507 -99.6888 2.5021 -3.5108 3.5564

JOB |

Energies

Energy Value Units
SCF Done: -750.503125282 Eh
Zero-point correction 0.337976 Eh
Thermal correction to Energy 0.355631 Eh
Thermal correction to Enthalpy 0.356575 Eh
Thermal correction to Gibbs Free Energy 0.290212 Eh
Sum of electronic and zero-point Energies -750.165150 Eh
Sum of electronic and thermal Energies -750.147494 Eh
Sum of electronic and thermal Enthalpies -750.146550 Eh
Sum of electronic and thermal Free Energies -750.212913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2399 1.9271 -0.9433 2.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4188 -98.5045 -98.6590 -2.9367 3.0036 3.6744

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