GENERAL INFO

Title: 000093642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -706.526876884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0086 -3.5406 -1.5715 4.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6959 -85.1830 -89.9539 -6.2841 3.3428 -9.2867

JOB |

Energies

Energy Value Units
SCF Done: -706.526830435 Eh
Zero-point correction 0.222545 Eh
Thermal correction to Energy 0.237229 Eh
Thermal correction to Enthalpy 0.238173 Eh
Thermal correction to Gibbs Free Energy 0.178492 Eh
Sum of electronic and zero-point Energies -706.304285 Eh
Sum of electronic and thermal Energies -706.289601 Eh
Sum of electronic and thermal Enthalpies -706.288657 Eh
Sum of electronic and thermal Free Energies -706.348339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8472 -3.6796 1.3297 4.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7606 -86.5004 -88.5223 6.7704 2.9695 7.7024

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