GENERAL INFO

Title: 000255292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO3
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: -857.492044712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2787 0.0007 1.9194 2.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5347 -112.2445 -112.4263 0.0034 1.7727 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -857.492045584 Eh
Zero-point correction 0.222804 Eh
Thermal correction to Energy 0.237540 Eh
Thermal correction to Enthalpy 0.238484 Eh
Thermal correction to Gibbs Free Energy 0.178297 Eh
Sum of electronic and zero-point Energies -857.269241 Eh
Sum of electronic and thermal Energies -857.254506 Eh
Sum of electronic and thermal Enthalpies -857.253562 Eh
Sum of electronic and thermal Free Energies -857.313749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2910 -0.0005 1.9047 2.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3821 -112.2445 -112.6704 0.0036 -1.4176 0.0021

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