GENERAL INFO

Title: 000034767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 3
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: -592.345583707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5981 -1.4235 -0.2722 2.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7778 -74.5471 -68.6125 10.2399 -1.1988 -0.9934

JOB |

Energies

Energy Value Units
SCF Done: -592.345566209 Eh
Zero-point correction 0.205848 Eh
Thermal correction to Energy 0.218279 Eh
Thermal correction to Enthalpy 0.219223 Eh
Thermal correction to Gibbs Free Energy 0.165835 Eh
Sum of electronic and zero-point Energies -592.139718 Eh
Sum of electronic and thermal Energies -592.127287 Eh
Sum of electronic and thermal Enthalpies -592.126343 Eh
Sum of electronic and thermal Free Energies -592.179731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6323 -1.3580 0.2756 2.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6425 -75.1803 -68.6132 -10.2332 -1.5097 0.7946

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