GENERAL INFO

Title: 000268675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164228
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: -592.376396380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0214 -1.5955 0.0459 1.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5401 -76.5475 -79.9961 -4.4853 0.7288 11.1066

JOB |

Energies

Energy Value Units
SCF Done: -592.376457940 Eh
Zero-point correction 0.204712 Eh
Thermal correction to Energy 0.217187 Eh
Thermal correction to Enthalpy 0.218131 Eh
Thermal correction to Gibbs Free Energy 0.166798 Eh
Sum of electronic and zero-point Energies -592.171746 Eh
Sum of electronic and thermal Energies -592.159271 Eh
Sum of electronic and thermal Enthalpies -592.158327 Eh
Sum of electronic and thermal Free Energies -592.209660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1571 -1.3441 -0.6675 1.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6989 -88.6505 -68.9801 -5.6021 0.3176 3.1340

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