GENERAL INFO

Title: 000226601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.545666965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9258 -2.8265 0.3638 3.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4966 -83.0615 -91.5364 -19.5017 -5.4109 -0.8864

JOB |

Energies

Energy Value Units
SCF Done: -706.545658256 Eh
Zero-point correction 0.220640 Eh
Thermal correction to Energy 0.236006 Eh
Thermal correction to Enthalpy 0.236950 Eh
Thermal correction to Gibbs Free Energy 0.177133 Eh
Sum of electronic and zero-point Energies -706.325018 Eh
Sum of electronic and thermal Energies -706.309652 Eh
Sum of electronic and thermal Enthalpies -706.308708 Eh
Sum of electronic and thermal Free Energies -706.368525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9495 2.7404 0.7203 3.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0546 -83.8800 -91.2573 -19.9967 2.9472 1.8665

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