GENERAL INFO

Title: 000258312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161128
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: -765.122721984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1078 0.9880 0.0109 1.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8846 -97.3606 -105.7081 -8.7927 0.2113 -1.2148

JOB |

Energies

Energy Value Units
SCF Done: -765.122702402 Eh
Zero-point correction 0.292149 Eh
Thermal correction to Energy 0.308278 Eh
Thermal correction to Enthalpy 0.309223 Eh
Thermal correction to Gibbs Free Energy 0.245903 Eh
Sum of electronic and zero-point Energies -764.830554 Eh
Sum of electronic and thermal Energies -764.814424 Eh
Sum of electronic and thermal Enthalpies -764.813480 Eh
Sum of electronic and thermal Free Energies -764.876799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1102 -0.9849 -0.0333 1.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2574 -97.3007 -105.7862 8.6253 0.0224 -1.0457

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