GENERAL INFO

Title: 000056322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -840.280787698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5857 -1.3443 2.5124 2.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8041 -111.5971 -102.2830 -0.6812 5.1342 -4.0877

JOB |

Energies

Energy Value Units
SCF Done: -840.280751105 Eh
Zero-point correction 0.292526 Eh
Thermal correction to Energy 0.311776 Eh
Thermal correction to Enthalpy 0.312721 Eh
Thermal correction to Gibbs Free Energy 0.244732 Eh
Sum of electronic and zero-point Energies -839.988225 Eh
Sum of electronic and thermal Energies -839.968975 Eh
Sum of electronic and thermal Enthalpies -839.968031 Eh
Sum of electronic and thermal Free Energies -840.036019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5793 -0.8669 -2.7151 2.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9112 -110.7677 -104.1039 -3.1820 -3.7720 4.7881

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