GENERAL INFO

Title: 000295266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O3
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: -953.283103595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9874 -1.9454 0.2445 2.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3389 -117.1351 -128.4581 -27.9384 2.8735 -1.8093

JOB |

Energies

Energy Value Units
SCF Done: -953.283156990 Eh
Zero-point correction 0.289581 Eh
Thermal correction to Energy 0.309230 Eh
Thermal correction to Enthalpy 0.310174 Eh
Thermal correction to Gibbs Free Energy 0.239691 Eh
Sum of electronic and zero-point Energies -952.993575 Eh
Sum of electronic and thermal Energies -952.973927 Eh
Sum of electronic and thermal Enthalpies -952.972983 Eh
Sum of electronic and thermal Free Energies -953.043466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0389 1.9062 0.0500 2.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5964 -118.4745 -128.6946 -27.5911 0.1780 0.1150

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