GENERAL INFO

Title: 000153036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 N 1 O 1
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: -936.692409216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9957 -1.2399 0.3741 2.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8979 -122.0801 -136.5436 13.7091 -0.3269 0.7660

JOB |

Energies

Energy Value Units
SCF Done: -936.692414271 Eh
Zero-point correction 0.273972 Eh
Thermal correction to Energy 0.289879 Eh
Thermal correction to Enthalpy 0.290824 Eh
Thermal correction to Gibbs Free Energy 0.230895 Eh
Sum of electronic and zero-point Energies -936.418442 Eh
Sum of electronic and thermal Energies -936.402535 Eh
Sum of electronic and thermal Enthalpies -936.401591 Eh
Sum of electronic and thermal Free Energies -936.461519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0053 1.2270 -0.3651 2.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9446 -121.8621 -136.5376 -13.6750 0.3546 0.7400

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