GENERAL INFO

Title: 000242248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146177
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: -745.763802844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2640 -2.5376 -0.3682 2.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0634 -93.3917 -94.9856 4.6255 5.0851 -0.0595

JOB |

Energies

Energy Value Units
SCF Done: -745.763833506 Eh
Zero-point correction 0.247702 Eh
Thermal correction to Energy 0.264594 Eh
Thermal correction to Enthalpy 0.265538 Eh
Thermal correction to Gibbs Free Energy 0.201616 Eh
Sum of electronic and zero-point Energies -745.516132 Eh
Sum of electronic and thermal Energies -745.499240 Eh
Sum of electronic and thermal Enthalpies -745.498296 Eh
Sum of electronic and thermal Free Energies -745.562217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4739 2.4491 -0.0248 2.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9436 -92.7966 -95.4870 -7.8106 -0.8453 -0.9676

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