GENERAL INFO

Title: 000233207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135551
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: -706.419800296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5209 -0.5885 0.5044 0.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2348 -84.7089 -90.1265 -4.3212 -0.6725 0.3999

JOB |

Energies

Energy Value Units
SCF Done: -706.419793602 Eh
Zero-point correction 0.220254 Eh
Thermal correction to Energy 0.234965 Eh
Thermal correction to Enthalpy 0.235909 Eh
Thermal correction to Gibbs Free Energy 0.176023 Eh
Sum of electronic and zero-point Energies -706.199539 Eh
Sum of electronic and thermal Energies -706.184828 Eh
Sum of electronic and thermal Enthalpies -706.183884 Eh
Sum of electronic and thermal Free Energies -706.243771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5223 -0.5829 0.5096 0.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0717 -84.7934 -90.0750 -4.3518 -0.5322 0.3395

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