GENERAL INFO

Title: 000247383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150045
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: -745.703660731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0907 0.8288 0.5469 1.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7084 -96.5555 -93.3907 1.2290 0.7034 -2.5985

JOB |

Energies

Energy Value Units
SCF Done: -745.703667747 Eh
Zero-point correction 0.251067 Eh
Thermal correction to Energy 0.265512 Eh
Thermal correction to Enthalpy 0.266456 Eh
Thermal correction to Gibbs Free Energy 0.209116 Eh
Sum of electronic and zero-point Energies -745.452600 Eh
Sum of electronic and thermal Energies -745.438156 Eh
Sum of electronic and thermal Enthalpies -745.437212 Eh
Sum of electronic and thermal Free Energies -745.494552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9285 -1.1449 -0.0314 1.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1403 -98.2202 -91.8930 0.9488 -0.8147 -0.3102

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