GENERAL INFO

Title: 000056533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36393
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: -670.592545162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0974 -0.0467 1.2768 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4955 -76.5168 -91.7693 4.7253 -1.6832 -9.4766

JOB |

Energies

Energy Value Units
SCF Done: -670.592590498 Eh
Zero-point correction 0.243620 Eh
Thermal correction to Energy 0.259354 Eh
Thermal correction to Enthalpy 0.260298 Eh
Thermal correction to Gibbs Free Energy 0.200081 Eh
Sum of electronic and zero-point Energies -670.348971 Eh
Sum of electronic and thermal Energies -670.333237 Eh
Sum of electronic and thermal Enthalpies -670.332293 Eh
Sum of electronic and thermal Free Energies -670.392510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1400 -0.0851 1.1668 3.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8286 -76.1951 -92.9886 5.3996 1.5564 8.3218

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