GENERAL INFO

Title: 000251291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155145
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: -745.750589139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8960 -0.0785 -1.1467 1.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5983 -105.8738 -96.5926 -1.5319 0.5877 0.5213

JOB |

Energies

Energy Value Units
SCF Done: -745.750602290 Eh
Zero-point correction 0.252174 Eh
Thermal correction to Energy 0.266187 Eh
Thermal correction to Enthalpy 0.267131 Eh
Thermal correction to Gibbs Free Energy 0.211267 Eh
Sum of electronic and zero-point Energies -745.498428 Eh
Sum of electronic and thermal Energies -745.484416 Eh
Sum of electronic and thermal Enthalpies -745.483472 Eh
Sum of electronic and thermal Free Energies -745.539335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9159 0.0579 -1.1322 1.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3428 -105.8947 -96.4277 -1.3900 0.5007 -0.5542

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