GENERAL INFO

Title: 000218307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129576
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: -743.369804272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6381 0.2123 -1.2600 3.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5346 -104.7330 -93.6763 -15.0450 5.9599 1.2089

JOB |

Energies

Energy Value Units
SCF Done: -743.369818539 Eh
Zero-point correction 0.207044 Eh
Thermal correction to Energy 0.221143 Eh
Thermal correction to Enthalpy 0.222087 Eh
Thermal correction to Gibbs Free Energy 0.164850 Eh
Sum of electronic and zero-point Energies -743.162775 Eh
Sum of electronic and thermal Energies -743.148676 Eh
Sum of electronic and thermal Enthalpies -743.147731 Eh
Sum of electronic and thermal Free Energies -743.204969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6309 0.0944 -1.2943 3.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5776 -103.8681 -94.0680 -14.7774 7.8465 2.4289

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