GENERAL INFO

Title: 000298555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.358916605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0688 1.5979 0.0003 2.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8060 -79.0142 -91.6778 -0.6178 0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -669.358923783 Eh
Zero-point correction 0.220302 Eh
Thermal correction to Energy 0.234353 Eh
Thermal correction to Enthalpy 0.235297 Eh
Thermal correction to Gibbs Free Energy 0.179972 Eh
Sum of electronic and zero-point Energies -669.138621 Eh
Sum of electronic and thermal Energies -669.124571 Eh
Sum of electronic and thermal Enthalpies -669.123626 Eh
Sum of electronic and thermal Free Energies -669.178952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0535 1.6176 0.0003 2.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7031 -79.0203 -91.6778 -0.5478 0.0012 0.0002

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