GENERAL INFO

Title: 000296739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189513
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: -857.544191775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2247 -2.4406 -3.0491 4.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2621 -109.8269 -115.9452 -2.0125 -9.7426 0.4163

JOB |

Energies

Energy Value Units
SCF Done: -857.544152101 Eh
Zero-point correction 0.223291 Eh
Thermal correction to Energy 0.239207 Eh
Thermal correction to Enthalpy 0.240151 Eh
Thermal correction to Gibbs Free Energy 0.176625 Eh
Sum of electronic and zero-point Energies -857.320861 Eh
Sum of electronic and thermal Energies -857.304945 Eh
Sum of electronic and thermal Enthalpies -857.304001 Eh
Sum of electronic and thermal Free Energies -857.367527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0116 -3.9634 -0.1455 4.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9973 -114.3802 -113.0476 -6.0072 -1.1755 -2.5006

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