GENERAL INFO

Title: 000231358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3
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: -745.773874061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1187 2.0148 -3.6244 4.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9097 -83.6375 -101.0810 2.0876 -2.6622 4.2608

JOB |

Energies

Energy Value Units
SCF Done: -745.773935045 Eh
Zero-point correction 0.248991 Eh
Thermal correction to Energy 0.265439 Eh
Thermal correction to Enthalpy 0.266383 Eh
Thermal correction to Gibbs Free Energy 0.203811 Eh
Sum of electronic and zero-point Energies -745.524944 Eh
Sum of electronic and thermal Energies -745.508496 Eh
Sum of electronic and thermal Enthalpies -745.507552 Eh
Sum of electronic and thermal Free Energies -745.570124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7762 -1.9854 -3.7286 4.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1515 -83.6341 -102.3190 1.5122 1.4139 -3.9590

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