GENERAL INFO

Title: 000297856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O5
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: -989.413431578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6281 3.6040 1.6511 4.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8508 -115.3137 -117.4186 -5.7224 -7.0091 -7.4303

JOB |

Energies

Energy Value Units
SCF Done: -989.413416333 Eh
Zero-point correction 0.280236 Eh
Thermal correction to Energy 0.300429 Eh
Thermal correction to Enthalpy 0.301373 Eh
Thermal correction to Gibbs Free Energy 0.225988 Eh
Sum of electronic and zero-point Energies -989.133180 Eh
Sum of electronic and thermal Energies -989.112988 Eh
Sum of electronic and thermal Enthalpies -989.112043 Eh
Sum of electronic and thermal Free Energies -989.187428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8040 3.6612 -1.4342 4.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2560 -115.9386 -116.2441 7.6643 -8.3389 7.4188

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