GENERAL INFO

Title: 000257240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
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: -743.330038029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6604 -2.6352 4.3308 5.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3963 -93.9461 -96.8847 -1.6545 10.5771 5.3423

JOB |

Energies

Energy Value Units
SCF Done: -743.330041663 Eh
Zero-point correction 0.201123 Eh
Thermal correction to Energy 0.217173 Eh
Thermal correction to Enthalpy 0.218117 Eh
Thermal correction to Gibbs Free Energy 0.156127 Eh
Sum of electronic and zero-point Energies -743.128919 Eh
Sum of electronic and thermal Energies -743.112869 Eh
Sum of electronic and thermal Enthalpies -743.111924 Eh
Sum of electronic and thermal Free Energies -743.173914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6604 4.3807 -3.2906 5.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7949 -99.7993 -96.2300 -7.2132 2.2100 6.4557

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