GENERAL INFO

Title: 000181274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106239
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: -555.222196821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9243 1.3097 0.0983 3.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9031 -73.5599 -73.5486 5.9910 -0.1642 -0.1757

JOB |

Energies

Energy Value Units
SCF Done: -555.222193069 Eh
Zero-point correction 0.205303 Eh
Thermal correction to Energy 0.218310 Eh
Thermal correction to Enthalpy 0.219254 Eh
Thermal correction to Gibbs Free Energy 0.163588 Eh
Sum of electronic and zero-point Energies -555.016890 Eh
Sum of electronic and thermal Energies -555.003883 Eh
Sum of electronic and thermal Enthalpies -555.002939 Eh
Sum of electronic and thermal Free Energies -555.058605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8896 1.3874 0.0499 3.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1848 -73.8814 -73.5442 5.2793 -0.1087 -0.1242

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