GENERAL INFO

Title: 000048733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30133
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: -763.015249877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6748 -0.1382 -0.0173 1.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9928 -95.2274 -103.9218 4.6705 2.7743 5.2693

JOB |

Energies

Energy Value Units
SCF Done: -763.015305063 Eh
Zero-point correction 0.259731 Eh
Thermal correction to Energy 0.276783 Eh
Thermal correction to Enthalpy 0.277727 Eh
Thermal correction to Gibbs Free Energy 0.215084 Eh
Sum of electronic and zero-point Energies -762.755574 Eh
Sum of electronic and thermal Energies -762.738522 Eh
Sum of electronic and thermal Enthalpies -762.737578 Eh
Sum of electronic and thermal Free Energies -762.800221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6811 0.0345 -0.0097 1.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0439 -95.1976 -104.9729 5.1395 2.7040 3.9259

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