GENERAL INFO

Title: 000283474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178493
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: -705.299268706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7949 -2.9122 0.7712 3.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8410 -83.4324 -87.7988 -0.1625 3.3909 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -705.299277977 Eh
Zero-point correction 0.198375 Eh
Thermal correction to Energy 0.212488 Eh
Thermal correction to Enthalpy 0.213433 Eh
Thermal correction to Gibbs Free Energy 0.156154 Eh
Sum of electronic and zero-point Energies -705.100903 Eh
Sum of electronic and thermal Energies -705.086790 Eh
Sum of electronic and thermal Enthalpies -705.085845 Eh
Sum of electronic and thermal Free Energies -705.143124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5583 3.0331 0.4430 3.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0409 -83.8564 -87.2960 -2.4707 -1.9796 -0.4229

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