GENERAL INFO

Title: 000055907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 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: -1085.82303920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7624 -1.6838 -2.5392 8.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2017 -130.8796 -144.3216 15.0373 3.9267 0.4546

JOB |

Energies

Energy Value Units
SCF Done: -1085.82304057 Eh
Zero-point correction 0.336386 Eh
Thermal correction to Energy 0.360517 Eh
Thermal correction to Enthalpy 0.361461 Eh
Thermal correction to Gibbs Free Energy 0.278926 Eh
Sum of electronic and zero-point Energies -1085.486654 Eh
Sum of electronic and thermal Energies -1085.462524 Eh
Sum of electronic and thermal Enthalpies -1085.461579 Eh
Sum of electronic and thermal Free Energies -1085.544114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8138 -1.6036 -2.4304 8.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2470 -130.9409 -145.2142 14.9726 1.7460 0.2670

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