GENERAL INFO

Title: 000295413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189884
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: -750.437561523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4657 -3.0313 1.0758 3.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3364 -102.3880 -97.0879 -0.9542 -9.7820 3.6724

JOB |

Energies

Energy Value Units
SCF Done: -750.437515370 Eh
Zero-point correction 0.337676 Eh
Thermal correction to Energy 0.356505 Eh
Thermal correction to Enthalpy 0.357449 Eh
Thermal correction to Gibbs Free Energy 0.286294 Eh
Sum of electronic and zero-point Energies -750.099839 Eh
Sum of electronic and thermal Energies -750.081011 Eh
Sum of electronic and thermal Enthalpies -750.080066 Eh
Sum of electronic and thermal Free Energies -750.151222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3952 -2.6798 1.7966 3.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9801 -100.4916 -98.3312 -2.9828 -9.1935 4.5713

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