GENERAL INFO

Title: 000080481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50635
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: -745.680506254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4423 -5.3137 -0.0004 6.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2599 -87.6937 -95.4745 -17.3301 0.0001 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -745.680507804 Eh
Zero-point correction 0.251975 Eh
Thermal correction to Energy 0.266292 Eh
Thermal correction to Enthalpy 0.267237 Eh
Thermal correction to Gibbs Free Energy 0.209521 Eh
Sum of electronic and zero-point Energies -745.428533 Eh
Sum of electronic and thermal Energies -745.414215 Eh
Sum of electronic and thermal Enthalpies -745.413271 Eh
Sum of electronic and thermal Free Energies -745.470987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4129 5.3326 -0.0014 6.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6590 -87.6596 -95.4745 17.8321 -0.0064 0.0042

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