GENERAL INFO

Title: 000137300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71102
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: -670.595199892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1608 -3.0020 3.4936 5.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1264 -81.6350 -95.5653 3.0447 -3.7431 5.6282

JOB |

Energies

Energy Value Units
SCF Done: -670.595201479 Eh
Zero-point correction 0.247708 Eh
Thermal correction to Energy 0.261545 Eh
Thermal correction to Enthalpy 0.262489 Eh
Thermal correction to Gibbs Free Energy 0.206787 Eh
Sum of electronic and zero-point Energies -670.347494 Eh
Sum of electronic and thermal Energies -670.333657 Eh
Sum of electronic and thermal Enthalpies -670.332712 Eh
Sum of electronic and thermal Free Energies -670.388415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1044 -3.0990 -3.4431 5.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8788 -81.7361 -95.6726 -2.7567 -3.1934 -5.9462

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