GENERAL INFO

Title: 000153392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98262
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: -670.603359441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0862 5.1192 2.9456 5.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1408 -84.8591 -91.1558 3.8539 3.8306 -0.2999

JOB |

Energies

Energy Value Units
SCF Done: -670.603361519 Eh
Zero-point correction 0.245754 Eh
Thermal correction to Energy 0.260127 Eh
Thermal correction to Enthalpy 0.261071 Eh
Thermal correction to Gibbs Free Energy 0.205428 Eh
Sum of electronic and zero-point Energies -670.357608 Eh
Sum of electronic and thermal Energies -670.343235 Eh
Sum of electronic and thermal Enthalpies -670.342290 Eh
Sum of electronic and thermal Free Energies -670.397934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0807 5.0529 3.0580 5.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1420 -85.2635 -91.2007 3.0935 3.6099 -0.3495

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