GENERAL INFO

Title: 000093600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 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: -1238.56607536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4525 1.2441 -1.9675 2.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3146 -147.8852 -156.2025 -7.7649 -1.0844 10.5147

JOB |

Energies

Energy Value Units
SCF Done: -1238.56604111 Eh
Zero-point correction 0.309236 Eh
Thermal correction to Energy 0.332332 Eh
Thermal correction to Enthalpy 0.333276 Eh
Thermal correction to Gibbs Free Energy 0.252808 Eh
Sum of electronic and zero-point Energies -1238.256805 Eh
Sum of electronic and thermal Energies -1238.233709 Eh
Sum of electronic and thermal Enthalpies -1238.232765 Eh
Sum of electronic and thermal Free Energies -1238.313233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3682 1.2227 2.0403 2.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4815 -147.8667 -157.0726 6.0916 -2.0926 -10.3855

Report data Creative Commons License
This HTML file Creative Commons License