GENERAL INFO

Title: 000236979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO6
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: -1082.89040935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1568 0.0545 -1.3777 5.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7359 -117.7859 -125.7943 12.4860 -5.4130 -11.4492

JOB |

Energies

Energy Value Units
SCF Done: -1082.89042104 Eh
Zero-point correction 0.232140 Eh
Thermal correction to Energy 0.251759 Eh
Thermal correction to Enthalpy 0.252703 Eh
Thermal correction to Gibbs Free Energy 0.179394 Eh
Sum of electronic and zero-point Energies -1082.658281 Eh
Sum of electronic and thermal Energies -1082.638662 Eh
Sum of electronic and thermal Enthalpies -1082.637718 Eh
Sum of electronic and thermal Free Energies -1082.711027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1816 0.5261 -1.1710 5.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2813 -111.1777 -132.1563 13.7445 0.0419 -6.1023

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