GENERAL INFO

Title: 000263571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO4
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: -932.625232303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1931 -3.1948 0.1333 7.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3681 -106.8733 -115.6862 13.1675 0.0192 0.2527

JOB |

Energies

Energy Value Units
SCF Done: -932.625246320 Eh
Zero-point correction 0.227027 Eh
Thermal correction to Energy 0.243627 Eh
Thermal correction to Enthalpy 0.244571 Eh
Thermal correction to Gibbs Free Energy 0.181716 Eh
Sum of electronic and zero-point Energies -932.398219 Eh
Sum of electronic and thermal Energies -932.381619 Eh
Sum of electronic and thermal Enthalpies -932.380675 Eh
Sum of electronic and thermal Free Energies -932.443531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1173 3.3633 -0.0008 7.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3323 -107.0160 -115.6930 -13.3341 -0.0342 0.0103

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