GENERAL INFO

Title: 000002566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 3
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: -745.767351980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5119 1.2725 1.3468 1.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8596 -85.8959 -98.7454 -2.5209 -7.0910 1.7421

JOB |

Energies

Energy Value Units
SCF Done: -745.767349250 Eh
Zero-point correction 0.249211 Eh
Thermal correction to Energy 0.265097 Eh
Thermal correction to Enthalpy 0.266041 Eh
Thermal correction to Gibbs Free Energy 0.205615 Eh
Sum of electronic and zero-point Energies -745.518138 Eh
Sum of electronic and thermal Energies -745.502252 Eh
Sum of electronic and thermal Enthalpies -745.501308 Eh
Sum of electronic and thermal Free Energies -745.561734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3209 -1.3013 -1.3777 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2231 -86.5229 -98.8119 0.3236 6.7659 0.9902

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