GENERAL INFO

Title: 000278255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177126
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: -1082.82369952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0284 -1.2440 0.2184 4.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7818 -131.3609 -126.7026 -40.6015 2.1885 -1.4467

JOB |

Energies

Energy Value Units
SCF Done: -1082.82370203 Eh
Zero-point correction 0.233272 Eh
Thermal correction to Energy 0.252172 Eh
Thermal correction to Enthalpy 0.253116 Eh
Thermal correction to Gibbs Free Energy 0.184112 Eh
Sum of electronic and zero-point Energies -1082.590430 Eh
Sum of electronic and thermal Energies -1082.571530 Eh
Sum of electronic and thermal Enthalpies -1082.570586 Eh
Sum of electronic and thermal Free Energies -1082.639590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0182 1.2679 -0.2645 4.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4053 -131.6238 -126.8127 40.2523 -2.1869 -0.8412

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