GENERAL INFO

Title: 000244664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO3
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: -593.562723506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4064 3.0566 0.6364 3.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8496 -73.9821 -78.5613 3.2466 -2.1742 4.2586

JOB |

Energies

Energy Value Units
SCF Done: -593.562765986 Eh
Zero-point correction 0.226369 Eh
Thermal correction to Energy 0.240737 Eh
Thermal correction to Enthalpy 0.241681 Eh
Thermal correction to Gibbs Free Energy 0.181961 Eh
Sum of electronic and zero-point Energies -593.336397 Eh
Sum of electronic and thermal Energies -593.322029 Eh
Sum of electronic and thermal Enthalpies -593.321085 Eh
Sum of electronic and thermal Free Energies -593.380805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4430 0.4000 3.0795 3.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8811 -80.8740 -71.4052 2.7046 2.1211 -2.0512

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