GENERAL INFO

Title: 000173872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107468
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: -668.437062117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5790 0.2188 0.1690 4.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1292 -83.6074 -83.3860 -0.7424 0.4034 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -668.437040361 Eh
Zero-point correction 0.215216 Eh
Thermal correction to Energy 0.229449 Eh
Thermal correction to Enthalpy 0.230393 Eh
Thermal correction to Gibbs Free Energy 0.172015 Eh
Sum of electronic and zero-point Energies -668.221825 Eh
Sum of electronic and thermal Energies -668.207591 Eh
Sum of electronic and thermal Enthalpies -668.206647 Eh
Sum of electronic and thermal Free Energies -668.265025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5828 -0.2034 0.0000 4.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2876 -83.6223 -83.4052 -0.9494 0.0271 -0.0204

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