GENERAL INFO

Title: 000080761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 3
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: -857.583519774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8135 2.9484 0.1044 3.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4169 -117.5495 -113.1429 6.2472 0.8833 0.1366

JOB |

Energies

Energy Value Units
SCF Done: -857.583570306 Eh
Zero-point correction 0.224324 Eh
Thermal correction to Energy 0.238967 Eh
Thermal correction to Enthalpy 0.239912 Eh
Thermal correction to Gibbs Free Energy 0.183345 Eh
Sum of electronic and zero-point Energies -857.359246 Eh
Sum of electronic and thermal Energies -857.344603 Eh
Sum of electronic and thermal Enthalpies -857.343659 Eh
Sum of electronic and thermal Free Energies -857.400225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0466 -2.7934 -0.0077 3.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9627 -118.3844 -113.1680 -2.6977 0.0295 -0.0020

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