GENERAL INFO

Title: 000293364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190631
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: -705.298160431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2859 2.3746 1.1255 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0094 -86.2677 -90.0392 -4.9519 -0.1739 -2.7208

JOB |

Energies

Energy Value Units
SCF Done: -705.298124642 Eh
Zero-point correction 0.198566 Eh
Thermal correction to Energy 0.212761 Eh
Thermal correction to Enthalpy 0.213706 Eh
Thermal correction to Gibbs Free Energy 0.155324 Eh
Sum of electronic and zero-point Energies -705.099558 Eh
Sum of electronic and thermal Energies -705.085363 Eh
Sum of electronic and thermal Enthalpies -705.084419 Eh
Sum of electronic and thermal Free Energies -705.142800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2156 2.5537 0.7483 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9654 -87.0994 -88.9994 -5.6019 0.2977 -2.9935

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