GENERAL INFO

Title: 000287612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO3
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: -748.109701909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9930 1.0261 0.8371 2.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5225 -87.9681 -92.0370 1.3420 7.7694 2.1140

JOB |

Energies

Energy Value Units
SCF Done: -748.109718400 Eh
Zero-point correction 0.295639 Eh
Thermal correction to Energy 0.310827 Eh
Thermal correction to Enthalpy 0.311772 Eh
Thermal correction to Gibbs Free Energy 0.253019 Eh
Sum of electronic and zero-point Energies -747.814079 Eh
Sum of electronic and thermal Energies -747.798891 Eh
Sum of electronic and thermal Enthalpies -747.797947 Eh
Sum of electronic and thermal Free Energies -747.856700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9633 -1.0288 0.9011 2.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9306 -87.9958 -92.7858 1.6058 -8.2356 -1.9708

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