GENERAL INFO

Title: 000207746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 2
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: -765.130414373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9269 4.3761 0.9796 4.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8746 -104.1328 -101.8388 6.5133 6.3203 5.3236

JOB |

Energies

Energy Value Units
SCF Done: -765.130426884 Eh
Zero-point correction 0.289070 Eh
Thermal correction to Energy 0.307372 Eh
Thermal correction to Enthalpy 0.308316 Eh
Thermal correction to Gibbs Free Energy 0.241136 Eh
Sum of electronic and zero-point Energies -764.841357 Eh
Sum of electronic and thermal Energies -764.823055 Eh
Sum of electronic and thermal Enthalpies -764.822111 Eh
Sum of electronic and thermal Free Energies -764.889291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5315 4.8042 0.6744 4.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8206 -100.6165 -105.7717 0.1067 2.9595 -1.5499

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