GENERAL INFO

Title: 000256355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3
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: -746.968091613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0350 1.4827 0.1419 1.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3339 -95.2512 -98.3182 -7.9793 -1.0612 0.2017

JOB |

Energies

Energy Value Units
SCF Done: -746.968092117 Eh
Zero-point correction 0.271402 Eh
Thermal correction to Energy 0.288475 Eh
Thermal correction to Enthalpy 0.289420 Eh
Thermal correction to Gibbs Free Energy 0.225522 Eh
Sum of electronic and zero-point Energies -746.696690 Eh
Sum of electronic and thermal Energies -746.679617 Eh
Sum of electronic and thermal Enthalpies -746.678673 Eh
Sum of electronic and thermal Free Energies -746.742570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0266 -1.4786 0.2234 1.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2078 -95.3682 -98.4047 -7.9107 0.2838 0.1551

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