GENERAL INFO

Title: 000278493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO3
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: -552.977910133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3329 0.2332 0.6426 2.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3315 -60.2816 -63.0909 -2.6617 2.8955 2.7402

JOB |

Energies

Energy Value Units
SCF Done: -552.977910242 Eh
Zero-point correction 0.172334 Eh
Thermal correction to Energy 0.185109 Eh
Thermal correction to Enthalpy 0.186053 Eh
Thermal correction to Gibbs Free Energy 0.131464 Eh
Sum of electronic and zero-point Energies -552.805576 Eh
Sum of electronic and thermal Energies -552.792801 Eh
Sum of electronic and thermal Enthalpies -552.791857 Eh
Sum of electronic and thermal Free Energies -552.846446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2312 -0.7225 0.6401 2.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0772 -61.7700 -63.1266 -3.6531 -2.0989 -3.2342

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