GENERAL INFO

Title: 000239184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144919
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: -706.550247804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6523 -1.9756 0.0464 2.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2978 -83.9122 -90.4319 -4.2080 0.0179 -0.1979

JOB |

Energies

Energy Value Units
SCF Done: -706.550248529 Eh
Zero-point correction 0.222233 Eh
Thermal correction to Energy 0.235904 Eh
Thermal correction to Enthalpy 0.236848 Eh
Thermal correction to Gibbs Free Energy 0.181064 Eh
Sum of electronic and zero-point Energies -706.328016 Eh
Sum of electronic and thermal Energies -706.314345 Eh
Sum of electronic and thermal Enthalpies -706.313401 Eh
Sum of electronic and thermal Free Energies -706.369184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6443 1.9827 0.0043 2.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7675 -84.1808 -90.4377 3.9889 0.0096 0.0035

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