GENERAL INFO

Title: 000246742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3
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: -762.976922111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3491 3.6665 0.0016 3.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2837 -100.7225 -95.2480 9.0303 0.0035 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -762.976924530 Eh
Zero-point correction 0.261325 Eh
Thermal correction to Energy 0.277085 Eh
Thermal correction to Enthalpy 0.278029 Eh
Thermal correction to Gibbs Free Energy 0.217719 Eh
Sum of electronic and zero-point Energies -762.715600 Eh
Sum of electronic and thermal Energies -762.699840 Eh
Sum of electronic and thermal Enthalpies -762.698895 Eh
Sum of electronic and thermal Free Energies -762.759206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 -3.6625 0.0001 3.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1223 -100.8603 -95.2480 8.7787 0.0001 0.0003

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