GENERAL INFO

Title: 000229856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141290
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: -745.782175557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8055 2.5116 0.0454 5.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7809 -95.8468 -96.2850 -7.2886 -3.4002 1.2390

JOB |

Energies

Energy Value Units
SCF Done: -745.782136747 Eh
Zero-point correction 0.253111 Eh
Thermal correction to Energy 0.267199 Eh
Thermal correction to Enthalpy 0.268143 Eh
Thermal correction to Gibbs Free Energy 0.210742 Eh
Sum of electronic and zero-point Energies -745.529026 Eh
Sum of electronic and thermal Energies -745.514938 Eh
Sum of electronic and thermal Enthalpies -745.513993 Eh
Sum of electronic and thermal Free Energies -745.571394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8236 -2.4762 -0.1103 5.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5619 -95.4211 -96.8188 -8.0042 1.3407 -0.8963

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