GENERAL INFO

Title: 000245306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148546
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: -706.397499291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4788 0.5725 -0.2952 9.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0688 -84.1088 -90.5167 8.0067 2.3509 0.8333

JOB |

Energies

Energy Value Units
SCF Done: -706.397481075 Eh
Zero-point correction 0.220405 Eh
Thermal correction to Energy 0.235203 Eh
Thermal correction to Enthalpy 0.236147 Eh
Thermal correction to Gibbs Free Energy 0.176816 Eh
Sum of electronic and zero-point Energies -706.177076 Eh
Sum of electronic and thermal Energies -706.162278 Eh
Sum of electronic and thermal Enthalpies -706.161334 Eh
Sum of electronic and thermal Free Energies -706.220665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4907 -0.4368 -0.0055 9.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5646 -84.1659 -90.5817 -8.3891 0.0480 0.0130

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