GENERAL INFO

Title: 000191234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -668.436485012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 -0.8339 -1.0194 1.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9635 -82.5703 -76.2751 0.8116 4.0121 -2.2726

JOB |

Energies

Energy Value Units
SCF Done: -668.436472608 Eh
Zero-point correction 0.216556 Eh
Thermal correction to Energy 0.230464 Eh
Thermal correction to Enthalpy 0.231408 Eh
Thermal correction to Gibbs Free Energy 0.173307 Eh
Sum of electronic and zero-point Energies -668.219917 Eh
Sum of electronic and thermal Energies -668.206009 Eh
Sum of electronic and thermal Enthalpies -668.205064 Eh
Sum of electronic and thermal Free Energies -668.263166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1728 1.3312 0.0279 1.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3713 -80.8401 -77.6574 -3.6114 -1.7155 3.6028

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