GENERAL INFO

Title: 000223767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3
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: -592.375889127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0982 -1.8989 2.0733 3.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4307 -74.0930 -78.2879 1.0106 -9.8550 1.4954

JOB |

Energies

Energy Value Units
SCF Done: -592.375835735 Eh
Zero-point correction 0.207381 Eh
Thermal correction to Energy 0.219115 Eh
Thermal correction to Enthalpy 0.220059 Eh
Thermal correction to Gibbs Free Energy 0.168780 Eh
Sum of electronic and zero-point Energies -592.168455 Eh
Sum of electronic and thermal Energies -592.156721 Eh
Sum of electronic and thermal Enthalpies -592.155777 Eh
Sum of electronic and thermal Free Energies -592.207056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1105 2.0626 1.9035 3.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9073 -73.9611 -78.6348 2.1437 9.2548 -1.5320

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