GENERAL INFO

Title: 000277799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177448
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: -705.307926431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5685 0.6119 -2.8323 5.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3325 -78.2058 -88.4692 8.7587 -2.3682 3.5748

JOB |

Energies

Energy Value Units
SCF Done: -705.307907762 Eh
Zero-point correction 0.198664 Eh
Thermal correction to Energy 0.212695 Eh
Thermal correction to Enthalpy 0.213639 Eh
Thermal correction to Gibbs Free Energy 0.155087 Eh
Sum of electronic and zero-point Energies -705.109244 Eh
Sum of electronic and thermal Energies -705.095213 Eh
Sum of electronic and thermal Enthalpies -705.094268 Eh
Sum of electronic and thermal Free Energies -705.152821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6441 1.7926 2.1176 5.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5808 -84.0229 -83.4333 -4.1386 9.0109 -4.5324

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