GENERAL INFO

Title: 000076652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 1
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: -480.077500404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6704 1.6401 2.3725 2.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5075 -60.8924 -67.2621 -4.0855 -3.8887 -1.7365

JOB |

Energies

Energy Value Units
SCF Done: -480.077511455 Eh
Zero-point correction 0.203023 Eh
Thermal correction to Energy 0.214155 Eh
Thermal correction to Enthalpy 0.215099 Eh
Thermal correction to Gibbs Free Energy 0.165531 Eh
Sum of electronic and zero-point Energies -479.874489 Eh
Sum of electronic and thermal Energies -479.863357 Eh
Sum of electronic and thermal Enthalpies -479.862412 Eh
Sum of electronic and thermal Free Energies -479.911980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6414 1.5359 2.4489 2.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8644 -60.7843 -67.4793 -3.6069 -3.6728 -1.5073

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