GENERAL INFO

Title: 000186175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110624
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: -668.431639628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0611 5.8065 -0.3128 5.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6728 -83.0996 -83.8467 2.8320 4.6708 6.7295

JOB |

Energies

Energy Value Units
SCF Done: -668.431644016 Eh
Zero-point correction 0.217454 Eh
Thermal correction to Energy 0.230460 Eh
Thermal correction to Enthalpy 0.231404 Eh
Thermal correction to Gibbs Free Energy 0.179020 Eh
Sum of electronic and zero-point Energies -668.214190 Eh
Sum of electronic and thermal Energies -668.201184 Eh
Sum of electronic and thermal Enthalpies -668.200240 Eh
Sum of electronic and thermal Free Energies -668.252624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9588 5.8183 0.4077 5.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6000 -82.8205 -84.2356 -3.2306 4.5468 -6.8522

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