GENERAL INFO

Title: 000137460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71001
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: -668.402851493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0931 0.5272 1.6254 2.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4717 -90.8322 -84.0360 -10.1146 4.4599 -5.4843

JOB |

Energies

Energy Value Units
SCF Done: -668.402858371 Eh
Zero-point correction 0.214357 Eh
Thermal correction to Energy 0.229169 Eh
Thermal correction to Enthalpy 0.230113 Eh
Thermal correction to Gibbs Free Energy 0.171464 Eh
Sum of electronic and zero-point Energies -668.188501 Eh
Sum of electronic and thermal Energies -668.173689 Eh
Sum of electronic and thermal Enthalpies -668.172745 Eh
Sum of electronic and thermal Free Energies -668.231395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0725 1.2741 -1.1578 2.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7226 -94.8304 -81.9321 6.4053 8.5589 -0.4228

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