GENERAL INFO

Title: 000095288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -762.970362782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6152 1.9095 -2.0465 4.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1788 -79.0349 -98.1905 5.6546 -8.5817 -4.2398

JOB |

Energies

Energy Value Units
SCF Done: -762.970292456 Eh
Zero-point correction 0.259673 Eh
Thermal correction to Energy 0.277222 Eh
Thermal correction to Enthalpy 0.278166 Eh
Thermal correction to Gibbs Free Energy 0.211614 Eh
Sum of electronic and zero-point Energies -762.710619 Eh
Sum of electronic and thermal Energies -762.693070 Eh
Sum of electronic and thermal Enthalpies -762.692126 Eh
Sum of electronic and thermal Free Energies -762.758679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7041 1.6694 -2.0977 4.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1884 -78.5609 -98.6204 3.6319 -8.5408 -4.5812

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