GENERAL INFO

Title: 000245383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO3
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: -750.552011387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -2.5788 -0.4913 2.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8677 -103.9725 -99.9033 -5.9617 2.3317 3.6264

JOB |

Energies

Energy Value Units
SCF Done: -750.551975164 Eh
Zero-point correction 0.336289 Eh
Thermal correction to Energy 0.356309 Eh
Thermal correction to Enthalpy 0.357253 Eh
Thermal correction to Gibbs Free Energy 0.286246 Eh
Sum of electronic and zero-point Energies -750.215686 Eh
Sum of electronic and thermal Energies -750.195666 Eh
Sum of electronic and thermal Enthalpies -750.194722 Eh
Sum of electronic and thermal Free Energies -750.265729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1142 2.4974 -0.7617 2.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7243 -104.7633 -99.2548 -5.8547 -1.7469 -2.9984

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