GENERAL INFO

Title: 000079872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -593.507860880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5031 1.7679 1.1234 2.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5708 -69.5763 -73.9447 4.6866 -2.1150 -0.9949

JOB |

Energies

Energy Value Units
SCF Done: -593.507771893 Eh
Zero-point correction 0.228598 Eh
Thermal correction to Energy 0.240980 Eh
Thermal correction to Enthalpy 0.241925 Eh
Thermal correction to Gibbs Free Energy 0.187840 Eh
Sum of electronic and zero-point Energies -593.279174 Eh
Sum of electronic and thermal Energies -593.266791 Eh
Sum of electronic and thermal Enthalpies -593.265847 Eh
Sum of electronic and thermal Free Energies -593.319932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5064 1.9591 0.7395 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2037 -70.0427 -73.6657 4.2869 -3.2695 -1.5740

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