GENERAL INFO

Title: 000281514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3
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: -669.594359366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1543 -5.1829 2.2746 5.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4590 -91.1522 -84.6310 -8.9928 1.7452 3.9942

JOB |

Energies

Energy Value Units
SCF Done: -669.594282270 Eh
Zero-point correction 0.235902 Eh
Thermal correction to Energy 0.251501 Eh
Thermal correction to Enthalpy 0.252445 Eh
Thermal correction to Gibbs Free Energy 0.189202 Eh
Sum of electronic and zero-point Energies -669.358380 Eh
Sum of electronic and thermal Energies -669.342782 Eh
Sum of electronic and thermal Enthalpies -669.341838 Eh
Sum of electronic and thermal Free Energies -669.405081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0925 5.5803 -1.0179 5.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3785 -93.9820 -82.9460 9.2316 0.6124 1.6468

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