GENERAL INFO

Title: 000101227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80927
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: -857.424950069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2806 -5.1013 5.4710 7.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3066 -117.1841 -110.8080 -11.4804 5.1214 1.3963

JOB |

Energies

Energy Value Units
SCF Done: -857.424949891 Eh
Zero-point correction 0.221485 Eh
Thermal correction to Energy 0.237430 Eh
Thermal correction to Enthalpy 0.238375 Eh
Thermal correction to Gibbs Free Energy 0.174941 Eh
Sum of electronic and zero-point Energies -857.203465 Eh
Sum of electronic and thermal Energies -857.187519 Eh
Sum of electronic and thermal Enthalpies -857.186575 Eh
Sum of electronic and thermal Free Energies -857.250009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9904 7.4175 0.1858 7.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6472 -111.4573 -112.5489 -13.2067 5.2417 2.8694

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