GENERAL INFO

Title: 000251522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO3
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: -705.331883507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6080 5.0567 -0.0594 6.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9799 -86.1968 -91.0260 10.1490 -0.0945 -0.0332

JOB |

Energies

Energy Value Units
SCF Done: -705.331881833 Eh
Zero-point correction 0.198609 Eh
Thermal correction to Energy 0.212240 Eh
Thermal correction to Enthalpy 0.213184 Eh
Thermal correction to Gibbs Free Energy 0.156744 Eh
Sum of electronic and zero-point Energies -705.133273 Eh
Sum of electronic and thermal Energies -705.119642 Eh
Sum of electronic and thermal Enthalpies -705.118698 Eh
Sum of electronic and thermal Free Energies -705.175138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6230 -5.0463 0.0008 6.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0058 -86.4360 -91.0261 -10.0095 -0.0031 0.0027

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