GENERAL INFO

Title: 000183868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113058
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: -670.603098881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6768 0.8432 3.2950 3.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7546 -81.3363 -94.9101 12.8492 7.7071 -6.5409

JOB |

Energies

Energy Value Units
SCF Done: -670.603082282 Eh
Zero-point correction 0.247088 Eh
Thermal correction to Energy 0.261399 Eh
Thermal correction to Enthalpy 0.262343 Eh
Thermal correction to Gibbs Free Energy 0.204915 Eh
Sum of electronic and zero-point Energies -670.355994 Eh
Sum of electronic and thermal Energies -670.341683 Eh
Sum of electronic and thermal Enthalpies -670.340739 Eh
Sum of electronic and thermal Free Energies -670.398167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5206 1.0240 3.2720 3.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5213 -83.3684 -93.7164 13.4017 7.2654 -6.7926

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