GENERAL INFO

Title: 000257041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162119
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: -669.661784432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2181 -2.7469 0.3636 2.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1687 -103.5095 -79.3390 1.2566 -0.5152 5.4787

JOB |

Energies

Energy Value Units
SCF Done: -669.661735873 Eh
Zero-point correction 0.236479 Eh
Thermal correction to Energy 0.252057 Eh
Thermal correction to Enthalpy 0.253002 Eh
Thermal correction to Gibbs Free Energy 0.193209 Eh
Sum of electronic and zero-point Energies -669.425256 Eh
Sum of electronic and thermal Energies -669.409678 Eh
Sum of electronic and thermal Enthalpies -669.408734 Eh
Sum of electronic and thermal Free Energies -669.468527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1966 2.0518 1.8649 2.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1467 -90.6796 -92.3875 0.6782 0.9591 -13.3344

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