GENERAL INFO

Title: 000103762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 2
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: -670.623642840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2818 -0.9485 -0.8800 4.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3489 -80.1036 -90.8298 4.8632 4.3198 0.7603

JOB |

Energies

Energy Value Units
SCF Done: -670.623646201 Eh
Zero-point correction 0.246071 Eh
Thermal correction to Energy 0.260326 Eh
Thermal correction to Enthalpy 0.261270 Eh
Thermal correction to Gibbs Free Energy 0.206495 Eh
Sum of electronic and zero-point Energies -670.377575 Eh
Sum of electronic and thermal Energies -670.363320 Eh
Sum of electronic and thermal Enthalpies -670.362376 Eh
Sum of electronic and thermal Free Energies -670.417151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2417 -1.1256 0.8659 4.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1414 -80.4443 -90.9112 -5.3648 4.1895 -0.2907

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