GENERAL INFO

Title: 000271364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172112
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: -1007.70974489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1634 1.1864 -3.6864 3.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2076 -126.5496 -126.7863 7.5674 8.8197 -6.8655

JOB |

Energies

Energy Value Units
SCF Done: -1007.70981231 Eh
Zero-point correction 0.230907 Eh
Thermal correction to Energy 0.247409 Eh
Thermal correction to Enthalpy 0.248353 Eh
Thermal correction to Gibbs Free Energy 0.184506 Eh
Sum of electronic and zero-point Energies -1007.478905 Eh
Sum of electronic and thermal Energies -1007.462403 Eh
Sum of electronic and thermal Enthalpies -1007.461459 Eh
Sum of electronic and thermal Free Energies -1007.525306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8384 0.3221 3.7705 3.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8977 -130.1867 -116.8929 -12.6294 -8.1404 -2.2560

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