GENERAL INFO

Title: 000064888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -953.319639749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2212 3.3513 -0.1653 3.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9255 -116.4022 -127.4191 2.5857 11.3270 -10.2776

JOB |

Energies

Energy Value Units
SCF Done: -953.319714485 Eh
Zero-point correction 0.291308 Eh
Thermal correction to Energy 0.309865 Eh
Thermal correction to Enthalpy 0.310809 Eh
Thermal correction to Gibbs Free Energy 0.241548 Eh
Sum of electronic and zero-point Energies -953.028406 Eh
Sum of electronic and thermal Energies -953.009849 Eh
Sum of electronic and thermal Enthalpies -953.008905 Eh
Sum of electronic and thermal Free Energies -953.078167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2044 -3.3267 -0.4459 3.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4467 -117.2923 -122.1559 4.5766 -10.6358 10.2786

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