GENERAL INFO

Title: 000288823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183837
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: -745.737293121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3148 -1.5985 -1.3106 2.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4667 -96.0896 -97.6597 3.5244 1.4943 2.6637

JOB |

Energies

Energy Value Units
SCF Done: -745.737292607 Eh
Zero-point correction 0.248101 Eh
Thermal correction to Energy 0.264346 Eh
Thermal correction to Enthalpy 0.265290 Eh
Thermal correction to Gibbs Free Energy 0.202174 Eh
Sum of electronic and zero-point Energies -745.489191 Eh
Sum of electronic and thermal Energies -745.472947 Eh
Sum of electronic and thermal Enthalpies -745.472003 Eh
Sum of electronic and thermal Free Energies -745.535119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5501 -0.7518 1.8720 2.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6415 -98.9922 -95.5862 2.1372 -0.9474 -1.5377

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