GENERAL INFO

Title: 000176573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 2 O 4
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: -1142.58476696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1975 2.6485 -0.7664 6.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0548 -129.7617 -139.1425 -2.2256 3.8414 -9.3995

JOB |

Energies

Energy Value Units
SCF Done: -1142.58476587 Eh
Zero-point correction 0.308739 Eh
Thermal correction to Energy 0.331415 Eh
Thermal correction to Enthalpy 0.332359 Eh
Thermal correction to Gibbs Free Energy 0.254842 Eh
Sum of electronic and zero-point Energies -1142.276027 Eh
Sum of electronic and thermal Energies -1142.253351 Eh
Sum of electronic and thermal Enthalpies -1142.252407 Eh
Sum of electronic and thermal Free Energies -1142.329923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2375 2.6596 -0.1598 6.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8770 -125.3142 -143.4150 -2.7428 3.2095 -5.5911

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