GENERAL INFO

Title: 000076343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -670.782482565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0350 -2.3553 -0.5789 2.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8122 -83.5492 -85.1107 -4.0842 -6.1610 -3.4052

JOB |

Energies

Energy Value Units
SCF Done: -670.782453060 Eh
Zero-point correction 0.260387 Eh
Thermal correction to Energy 0.275503 Eh
Thermal correction to Enthalpy 0.276447 Eh
Thermal correction to Gibbs Free Energy 0.214648 Eh
Sum of electronic and zero-point Energies -670.522066 Eh
Sum of electronic and thermal Energies -670.506950 Eh
Sum of electronic and thermal Enthalpies -670.506006 Eh
Sum of electronic and thermal Free Energies -670.567805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0661 2.3626 0.4853 2.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6176 -84.0956 -84.7568 4.5524 5.9477 -3.5178

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