GENERAL INFO

Title: 000243246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO3
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: -749.344044122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6060 2.0542 2.9720 5.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1243 -98.1674 -98.7015 12.2610 6.4026 -6.2920

JOB |

Energies

Energy Value Units
SCF Done: -749.343986846 Eh
Zero-point correction 0.314719 Eh
Thermal correction to Energy 0.334078 Eh
Thermal correction to Enthalpy 0.335022 Eh
Thermal correction to Gibbs Free Energy 0.262441 Eh
Sum of electronic and zero-point Energies -749.029268 Eh
Sum of electronic and thermal Energies -749.009909 Eh
Sum of electronic and thermal Enthalpies -749.008965 Eh
Sum of electronic and thermal Free Energies -749.081546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6619 1.5479 -3.2019 5.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0646 -95.3085 -99.9683 -10.0197 8.8586 5.6429

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