GENERAL INFO

Title: 000125448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 1 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: -1046.84138997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7741 -4.5077 -0.8778 5.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0858 -131.3508 -138.6640 -6.8605 -11.1697 -5.9108

JOB |

Energies

Energy Value Units
SCF Done: -1046.84137672 Eh
Zero-point correction 0.243164 Eh
Thermal correction to Energy 0.261904 Eh
Thermal correction to Enthalpy 0.262848 Eh
Thermal correction to Gibbs Free Energy 0.194027 Eh
Sum of electronic and zero-point Energies -1046.598213 Eh
Sum of electronic and thermal Energies -1046.579472 Eh
Sum of electronic and thermal Enthalpies -1046.578528 Eh
Sum of electronic and thermal Free Energies -1046.647349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0971 0.9982 -4.2663 5.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3079 -140.6632 -131.9853 9.7031 -4.8820 6.2899

Report data Creative Commons License
This HTML file Creative Commons License