GENERAL INFO

Title: 000178909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 O 5
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: -1216.52848687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0433 5.1274 2.4834 6.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0387 -134.9282 -145.6728 10.9948 6.5954 5.5522

JOB |

Energies

Energy Value Units
SCF Done: -1216.52843294 Eh
Zero-point correction 0.290632 Eh
Thermal correction to Energy 0.313613 Eh
Thermal correction to Enthalpy 0.314557 Eh
Thermal correction to Gibbs Free Energy 0.235328 Eh
Sum of electronic and zero-point Energies -1216.237801 Eh
Sum of electronic and thermal Energies -1216.214820 Eh
Sum of electronic and thermal Enthalpies -1216.213876 Eh
Sum of electronic and thermal Free Energies -1216.293105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7222 5.6150 -1.4610 6.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2635 -131.2178 -147.4270 -10.0718 3.9682 -3.3054

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