GENERAL INFO

Title: 000183998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112977
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: -670.634197352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3318 2.9779 1.2737 3.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0097 -80.4908 -95.8762 1.3005 -5.2115 -6.4247

JOB |

Energies

Energy Value Units
SCF Done: -670.634199225 Eh
Zero-point correction 0.244368 Eh
Thermal correction to Energy 0.259807 Eh
Thermal correction to Enthalpy 0.260752 Eh
Thermal correction to Gibbs Free Energy 0.201078 Eh
Sum of electronic and zero-point Energies -670.389831 Eh
Sum of electronic and thermal Energies -670.374392 Eh
Sum of electronic and thermal Enthalpies -670.373448 Eh
Sum of electronic and thermal Free Energies -670.433121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8631 1.3935 1.4579 3.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3162 -83.0534 -96.0684 3.8322 -7.4592 -0.2631

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