GENERAL INFO

Title: 000102971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.224697341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5748 -2.3804 2.6368 4.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7621 -76.9376 -68.6164 -9.5836 7.9437 5.4023

JOB |

Energies

Energy Value Units
SCF Done: -555.224657115 Eh
Zero-point correction 0.207153 Eh
Thermal correction to Energy 0.219173 Eh
Thermal correction to Enthalpy 0.220118 Eh
Thermal correction to Gibbs Free Energy 0.168356 Eh
Sum of electronic and zero-point Energies -555.017505 Eh
Sum of electronic and thermal Energies -555.005484 Eh
Sum of electronic and thermal Enthalpies -555.004540 Eh
Sum of electronic and thermal Free Energies -555.056301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6311 2.8323 2.0748 4.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2490 -78.8996 -66.4504 -10.3960 -5.6593 -3.3385

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