GENERAL INFO

Title: 000213065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O4
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: -1067.70103497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9906 -2.0878 0.1288 2.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8450 -127.8671 -130.4977 16.0367 11.5819 -13.4489

JOB |

Energies

Energy Value Units
SCF Done: -1067.70100538 Eh
Zero-point correction 0.324048 Eh
Thermal correction to Energy 0.345351 Eh
Thermal correction to Enthalpy 0.346295 Eh
Thermal correction to Gibbs Free Energy 0.269669 Eh
Sum of electronic and zero-point Energies -1067.376958 Eh
Sum of electronic and thermal Energies -1067.355655 Eh
Sum of electronic and thermal Enthalpies -1067.354711 Eh
Sum of electronic and thermal Free Energies -1067.431336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8720 -2.7529 0.0466 2.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3883 -138.3010 -132.4895 -6.7780 3.2611 18.0834

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