GENERAL INFO

Title: 000169720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 3
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: -553.093594375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3679 -4.5621 0.9294 4.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8547 -65.7772 -66.0788 -4.7279 1.1410 0.9759

JOB |

Energies

Energy Value Units
SCF Done: -553.093618597 Eh
Zero-point correction 0.174332 Eh
Thermal correction to Energy 0.186982 Eh
Thermal correction to Enthalpy 0.187927 Eh
Thermal correction to Gibbs Free Energy 0.133767 Eh
Sum of electronic and zero-point Energies -552.919287 Eh
Sum of electronic and thermal Energies -552.906636 Eh
Sum of electronic and thermal Enthalpies -552.905692 Eh
Sum of electronic and thermal Free Energies -552.959852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1024 4.7255 0.0093 4.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3483 -67.0006 -65.6881 -4.8105 -0.0347 -0.0320

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