GENERAL INFO

Title: 000257841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161531
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: -1067.50263306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -6.6874 0.2173 6.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1808 -143.9125 -125.5754 0.0134 -0.0756 0.8680

JOB |

Energies

Energy Value Units
SCF Done: -1067.50263309 Eh
Zero-point correction 0.320544 Eh
Thermal correction to Energy 0.340119 Eh
Thermal correction to Enthalpy 0.341063 Eh
Thermal correction to Gibbs Free Energy 0.269192 Eh
Sum of electronic and zero-point Energies -1067.182089 Eh
Sum of electronic and thermal Energies -1067.162514 Eh
Sum of electronic and thermal Enthalpies -1067.161570 Eh
Sum of electronic and thermal Free Energies -1067.233441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 6.6874 -0.2180 6.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1808 -143.7281 -125.5743 -0.0318 0.0101 0.8477

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