GENERAL INFO

Title: 000254152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157644
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: -706.457959631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3180 -5.3741 2.8944 6.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9393 -77.3816 -91.5430 1.3655 -7.6798 1.1174

JOB |

Energies

Energy Value Units
SCF Done: -706.457966328 Eh
Zero-point correction 0.220520 Eh
Thermal correction to Energy 0.235874 Eh
Thermal correction to Enthalpy 0.236818 Eh
Thermal correction to Gibbs Free Energy 0.178068 Eh
Sum of electronic and zero-point Energies -706.237446 Eh
Sum of electronic and thermal Energies -706.222092 Eh
Sum of electronic and thermal Enthalpies -706.221148 Eh
Sum of electronic and thermal Free Energies -706.279899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0892 -5.5050 -2.9016 6.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3905 -77.1294 -92.6870 -2.8051 -6.3525 -1.0704

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