GENERAL INFO

Title: 000230236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2
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: -765.115633305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8371 2.0057 3.5542 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4771 -97.5511 -98.0087 7.3966 0.8429 0.4210

JOB |

Energies

Energy Value Units
SCF Done: -765.115586236 Eh
Zero-point correction 0.288151 Eh
Thermal correction to Energy 0.305275 Eh
Thermal correction to Enthalpy 0.306220 Eh
Thermal correction to Gibbs Free Energy 0.240716 Eh
Sum of electronic and zero-point Energies -764.827435 Eh
Sum of electronic and thermal Energies -764.810311 Eh
Sum of electronic and thermal Enthalpies -764.809367 Eh
Sum of electronic and thermal Free Energies -764.874870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1115 -1.4488 -3.7444 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5523 -93.9777 -99.1246 -6.0949 -2.3166 -0.1139

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