GENERAL INFO

Title: 000089036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56080
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: -745.785521827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3621 0.5701 3.0180 3.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5567 -99.0286 -95.8424 -2.5384 -0.8148 -5.4572

JOB |

Energies

Energy Value Units
SCF Done: -745.785489142 Eh
Zero-point correction 0.250000 Eh
Thermal correction to Energy 0.266109 Eh
Thermal correction to Enthalpy 0.267053 Eh
Thermal correction to Gibbs Free Energy 0.202035 Eh
Sum of electronic and zero-point Energies -745.535489 Eh
Sum of electronic and thermal Energies -745.519380 Eh
Sum of electronic and thermal Enthalpies -745.518436 Eh
Sum of electronic and thermal Free Energies -745.583454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8004 -0.0555 -2.8360 3.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0137 -97.2675 -97.3750 1.4070 -0.6635 -5.7824

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