GENERAL INFO

Title: 000252083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO5
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: -1007.74150427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8749 -1.6707 2.2846 8.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6333 -121.4215 -117.1837 -6.2195 -3.2391 -4.1578

JOB |

Energies

Energy Value Units
SCF Done: -1007.74151272 Eh
Zero-point correction 0.230130 Eh
Thermal correction to Energy 0.248084 Eh
Thermal correction to Enthalpy 0.249028 Eh
Thermal correction to Gibbs Free Energy 0.180246 Eh
Sum of electronic and zero-point Energies -1007.511383 Eh
Sum of electronic and thermal Energies -1007.493429 Eh
Sum of electronic and thermal Enthalpies -1007.492484 Eh
Sum of electronic and thermal Free Energies -1007.561266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8965 1.1462 2.5211 8.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2998 -121.8749 -115.9979 -6.5677 3.1998 3.4634

Report data Creative Commons License
This HTML file Creative Commons License