GENERAL INFO

Title: 000097721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1178.40517694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0741 0.6791 -0.6074 1.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0567 -143.3913 -145.1498 15.4204 -13.1607 -4.9232

JOB |

Energies

Energy Value Units
SCF Done: -1178.40518200 Eh
Zero-point correction 0.284284 Eh
Thermal correction to Energy 0.306665 Eh
Thermal correction to Enthalpy 0.307609 Eh
Thermal correction to Gibbs Free Energy 0.228739 Eh
Sum of electronic and zero-point Energies -1178.120898 Eh
Sum of electronic and thermal Energies -1178.098517 Eh
Sum of electronic and thermal Enthalpies -1178.097573 Eh
Sum of electronic and thermal Free Energies -1178.176443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0779 -0.9065 0.0192 1.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8805 -139.4258 -149.2695 -20.3627 0.1694 0.1021

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